1% ************ 2% * Journals * 3% ************ 4% 5@STRING{aciee = "Angew.~Chem.~Int.~Ed.~Engl."} 6@STRING{acp = "Adv.~Chem.~Phys."} 7@STRING{acr = "Acc.~Chem.~Res."} 8@STRING{acs = "Acta~Chem.~Scand."} 9@STRING{acsa = "Acta~Chem.~Scand.~{\bf A}"} 10@STRING{aiqc = "Advances in Quantum Chemistry"} 11@STRING{ajp = "Am.~J.~Phys."} 12@STRING{amr = "Adv.~Magn.~Reson."} 13@STRING{appa = "Acta~Phys.~Pol.~{\bf A}"} 14@STRING{aqc = "Adv.~Quantum Chem."} 15@STRING{arcp = "Ann.~Rev.~Chem.~Phys."} 16@STRING{arnmrs = "Ann.~Rep.~{NMR} Spectrosc."} 17@STRING{as = "Appl.~Spectrosc."} 18@STRING{asjc = "Aust.~J.~Chem."} 19@STRING{aujc = "Austr.~J.~Chem."} 20@STRING{bbpc = "Ber.~Bunsenges.~Phys.~Chem."} 21@STRING{bcsj = "Bull.~Chem.~Soc.~Jpn."} 22@STRING{bsp = "Biomolecular Spectroscopy, Part {\bf B}"} 23@STRING{ca = "Carbon"} 24@STRING{cb = "Chem.~Ber."} 25@STRING{cbr = "Chem.~in Britain"} 26@STRING{cc = "Chem.~Comm."} 27@STRING{cccc = "Coll.~Czech.~Chem.~Commun."} 28@STRING{cdan = "Chem.~Design Automat.~News"} 29@STRING{cej = "Chem.~Eur.~J."} 30@STRING{chi = "Chimia"} 31@STRING{chrom = "Chromatographia"} 32@STRING{cjc = "Can.~J.~Chem."} 33@STRING{cmr = "Conc.~Magn.~Reson."} 34@STRING{cp = "Chem.~Phys."} 35@STRING{cpc = "Comp.~Phys.~Commun."} 36@STRING{cpl = "Chem.~Phys.~Lett."} 37@STRING{cr = "Chem.~Rev."} 38@STRING{cras = "C.~R.~Acad.~Sci."} 39@STRING{csj = "Chem.~Soc.~Jpn."} 40@STRING{csr = "Chem.~Soc.~Rev"} 41@STRING{eic = "Education in Chemistry"} 42@STRING{epjd = "Eur.~Phys.~J.~{\bf D}"} 43@STRING{fd = "Faraday Discuss."} 44@STRING{gci = "Gazzetta~Chim.~Ital."} 45@STRING{hca = "Helv.~Chim.~Acta"} 46@STRING{ic = "Inorg.~Chem."} 47@STRING{ica = "Inorg.~Chim.~Acta"} 48@STRING{ihf = "Ind.~Hyg.~Forum"} 49@STRING{ijc = "Isr.~J.~Chem."} 50@STRING{ijmpb = "Int.~J.~Modern Phys.~{\bf B}"} 51@STRING{ijqc = "Int.~J.~Quantum Chem."} 52@STRING{ijqcqcs = "Int.~J.~Quantum Chem.:Quantum Chem.~Symp."} 53@STRING{ijtp = "Int.~J.~Theor.~Phys."} 54@STRING{incb = "Il Nuove Cimento~{\bf B}"} 55@STRING{incd = "Il Nuove Cimento~{\bf D}"} 56@STRING{ipbs = "Isotopes in Physical and Biomedical Science"} 57@STRING{jacs = "J.~Am.~Chem.~Soc."} 58@STRING{jcc = "J.~Comput.~Chem."} 59@STRING{jccs = "J.~Chinese Chem.~Soc."} 60@STRING{jce = "J.~Chem.~Educ."} 61@STRING{jcics = "J.~Chem.~Inf.~Comput.~Sci."} 62@STRING{jcp = "J.~Chem.~Phys."} 63@STRING{jcscc = "J.~Chem.~Soc., Chem.~Commun."} 64@STRING{jcsdt = "J.~Chem.~Soc., Dalton Trans."} 65@STRING{jcsft = "J.~Chem.~Soc.\ Faraday Trans."} 66@STRING{jcspt2 = "J.~Chem.~Soc., Perkin Trans.\ 2"} 67@STRING{jctc = "J.~Chem.~Theory~Comput."} 68@STRING{jdcp = "Journal de chimie physique"} 69@STRING{jes = "J.~Electron Spectrosc."} 70@STRING{jmc = "J.~Math.~Chem."} 71@STRING{jml = "J.~Mol.~Liq."} 72@STRING{jmo = "J.~Modern Opt."} 73@STRING{jmp = "J.~Math.~Phys."} 74@STRING{jmr = "J.~Magn.~Reson."} 75@STRING{jmra = "J.~Magn.~Reson.~{\bf A}"} 76@STRING{jms = "J.~Mol.~Struct."} 77@STRING{jmsp = "J.~Mol.~Spectrosc."} 78@STRING{jmstheo = "J.~Mol.~Struct.~(THEOCHEM)"} 79@STRING{joc = "J.~Organomet.~Chem."} 80@STRING{josab = "J.~Opt.~Soc.~Am.~{\bf B}"} 81@STRING{jpamg = "J.~Phys.\ A: Math.~Gen."} 82@STRING{jpbamp = "J.~Phys.\ B: At.~Mol.~Phys."} 83@STRING{jpbamop = "J.~Phys.\ B: At.~Mol.~Opt.~Phys."} 84@STRING{jpc = "J.~Phys.~Chem."} 85@STRING{jpca = "J.~Phys.~Chem.~{\bf A}"} 86@STRING{jpcb = "J.~Phys.~Chem.~{\bf B}"} 87@STRING{jpcrd = "J.~Phys.~Chem.~Ref.~Data"} 88@STRING{jpdap = "J.~Phys.~{\bf D}:Appl.~Phys."} 89@STRING{jpoc = "J.~Phys.~Org.~Chem."} 90@STRING{jpsj = "J.~Phys.~Soc.~Japan"} 91@STRING{jrs = "J.~Raman Spectrosc."} 92@STRING{mclc = "Mol.~Cryst.~Liq.~Cryst."} 93@STRING{mp = "Mol.~Phys."} 94@STRING{mpla = "Mod.~Phys.~Lett.\ {\bf A}"} 95@STRING{mric = "Magn.~Reson.~Chem."} 96@STRING{ms = "Molecular Simulations"} 97@STRING{na = "Nature"} 98@STRING{nl = "Neurosci.~Lett."} 99@STRING{np = "Nucl.~Phys."} 100@STRING{oc = "Opt.~Commun."} 101@STRING{ol = "Opt.~Lett."} 102@STRING{omr = "Org.~Magn.~Reson."} 103@STRING{oms = "Org.~Mass Spectrom."} 104@STRING{os = "Opt.~Spectrosc."} 105@STRING{pac = "Pure and Appl.~Chem."} 106@STRING{pccp = "Phys.~Chem.~Chem.~Phys."} 107@STRING{phy = "Physica"} 108@STRING{pm = "Phil.~Mag."} 109@STRING{pnas = "Proc.~Natl.~Acad.~Sci"} 110@STRING{pnmrs = "Prog.~{NMR} Spectrosc."} 111@STRING{po = "Polyhedron"} 112@STRING{ppsb = "Proc.~Phys.~Soc.~{\bf B}"} 113@STRING{pr = "Phys.~Rev."} 114@STRING{pra = "Phys.~Rev. {\bf A}"} 115@STRING{prb = "Phys.~Rev. {\bf B}"} 116@STRING{pre = "Phys.~Rev. {\bf E}"} 117@STRING{prl = "Phys.~Rev.~Lett."} 118@STRING{prsa = "Proc.~Roy.~Soc.~{\bf A}"} 119@STRING{rmp = "Rev.~Mod.~Phys."} 120@STRING{rtcpb = "Recl.~Trav.~Chim.~Pays-Bas"} 121@STRING{sa = "Spectrochim.\ Acta"} 122@STRING{sc = "Science"} 123@STRING{sm = "Synth.Met."} 124@STRING{spec = "Spectroscopy"} 125@STRING{sprnmr = "Spec.~Per.~Reps.~Nuc.~Magn.~Resonan."} 126@STRING{ssnmr = "Solid State Nuc.~Magn.~Reson."} 127@STRING{saa = "Spectrochim.~Acta~{\bf A}"} 128@STRING{tca = "Theor.~Chim.~Acta"} 129@STRING{tcan = "Theor.~Chem.~Acc."} 130@STRING{tetl = "Tetrahedron Lett."} 131@STRING{tfs = "Trans.~Faraday Soc."} 132@STRING{tis = "Topics in Stereochem."} 133@STRING{tsf = "Thin Solid Films"} 134@STRING{wa = "Wied.~Ann."} 135@STRING{zna = "Z.~Naturforsch.\ {\bf A}"} 136@STRING{znb = "Z.~Naturforsch.\ {\bf B}"} 137@STRING{zpc = "Z.~Phys.~Chem."} 138 139 140@article{dalton, 141 author={K.~Aidas and C.~Angeli and K.~L.~Bak and V.~Bakken and R.~Bast and 142 L.~Boman and O.~Christiansen and R.~Cimiraglia and S.~Coriani and 143 P.~Dahle and E.~K.~Dalskov and U.~Ekstr\"{o}m and T.~Enevoldsen and 144 J.~J.~Eriksen and P.~Ettenhuber and B.~Fern\'{a}ndez and 145 L.~Ferrighi and H.~Fliegl and L.~Frediani and K.~Hald and 146 A.~Halkier and C.~H\"{a}ttig and H.~Heiberg and 147 T.~Helgaker and A.~C.~Hennum and H.~Hettema and 148 E.~Hjerten\ae{}s and S.~H\o{}st and I.-M.~H\o{}yvik and 149 M.~F.~Iozzi and B.~Jansik and H.~J.~Aa.~Jensen and 150 D.~Jonsson and P.~J\o{}rgensen and J.~Kauczor and 151 S.~Kirpekar and T.~Kj\ae{}rgaard and W.~Klopper and 152 S.~Knecht and R.~Kobayashi and H.~Koch and J.~Kongsted and 153 A.~Krapp and K.~Kristensen and A.~Ligabue and 154 O.~B.~Lutn\ae{}s and J.~I.~Melo and K.~V.~Mikkelsen and R.~H.~Myhre and 155 C.~Neiss and C.~B.~Nielsen and P.~Norman and 156 J.~Olsen and J.~M.~H.~Olsen and A.~Osted and 157 M.~J.~Packer and F.~Pawlowski and T.~B.~Pedersen and 158 P.~F.~Provasi and S.~Reine and Z.~Rinkevicius and 159 T.~A.~Ruden and K.~Ruud and V.~Rybkin and 160 P.~Salek and C.~C.~M.~Samson and A.~S\'{a}nchez de Mer\'{a}s and 161 T.~Saue and S.~P.~A.~Sauer and B.~Schimmelpfennig and 162 K.~Sneskov and A.~H.~Steindal and K.~O.~Sylvester-Hvid and 163 P.~R.~Taylor and A.~M.~Teale and E.~I.~Tellgren and 164 D.~P.~Tew and A.~J.~Thorvaldsen and L.~Th\o{}gersen and 165 O.~Vahtras and M.~A.~Watson and D.~J.~D.~Wilson and 166 M.~Ziolkowski and H.~\AA{}gren}, 167 title={{The Dalton quantum chemistry program system}}, 168 journal={WIREs Comput.~Mol.~Sci.}, 169 year={2014}, 170 volume={4}, 171 pages={269--284}, 172 note={doi: 10.1002/wcms.1172}} 173 174@note{daltonversion, 175 title={{Dalton, a Molecular Electronic Structure Program, Release Dalton2020.0} (2020), see http://daltonprogram.org/}, 176} 177% 178% ***** 179% * A * 180% ***** 181% 182@MISC{moleculeref, 183 AUTHOR = {J.~Alml\"{o}f}, 184 NOTE = {A vectorized {G}aussian integral program}} 185 186@ARTICLE{rdacpl87, 187 AUTHOR = {R.~D.~Amos}, 188 TITLE = {Electric and Magnetic Properties of {CO}, {HF}, and 189 {HCl}, and {CH$_{3}$F}}, 190 JOURNAL = cpl, 191 VOLUME = 87, 192 YEAR = 1982, 193 PAGES = 23} 194 195@Article{kapamborjcp96, 196 author = {K.~Andersson and P.-{\AA}.~Malmqvist and B.~O.~Roos}, 197 journal = jcp, 198 year = {1992}, 199 volume = {96}, 200 pages = {1218} 201} 202 203@Article{carcsetljpmjcp114, 204 author = {C.~Angeli and R.~Cimiraglia and S.~Evangelisti and T.~Leininger and J.-P.~Malrieu}, 205 journal = jcp, 206 year = {2001}, 207 volume = {114}, 208 pages = {10252} 209} 210 211@Article{carcjpmcpl350, 212 author = {C.~Angeli and R.~Cimiraglia and J.-P.~Malrieu}, 213 journal = cpl, 214 year = {2001}, 215 volume = {350}, 216 pages = {297} 217} 218 219@Article{carcjpmjcp117, 220 author = {C.~Angeli and R.~Cimiraglia and J.-P.~Malrieu}, 221 journal = jcp, 222 year = {2002}, 223 volume = {117}, 224 pages = {9138} 225} 226 227@ARTICLE{japrtjcp86, 228 AUTHOR = {J.~Alml\"{o}f and P.~R.~Taylor}, 229 JOURNAL = jcp , 230 VOLUME = 86 , 231 YEAR = 1987 , 232 PAGES = 4070 } 233 234@ARTICLE{rpamminpowbortca92, 235 author = {R.~Pou~-Amerigo and M.~Merchan and I.~Nebot-Gil and 236 P.~-O.~Widmark and B.~O.~Roos}, 237 journal = tca , 238 year = 1995 , 239 volume = 92 , 240 pages = 149 } 241 242% 243% ***** 244% * B * 245% ***** 246% 247@ARTICLE{klbpjhjajjothjcp97, 248 AUTHOR = {K.~L.~Bak and P.~J{\o}rgensen and H.~J.~Aa.~Jensen and 249 J.~Olsen and T.~Helgaker}, 250 TITLE = {First-order nonadiabatic coupling matrix elements from 251 multiconfigurational self-consistent-field response 252 theory}, 253 JOURNAL = jcp, 254 VOLUME = 97, 255 YEAR = 1992, 256 PAGES = 7573} 257 258@ARTICLE{klbpjthkrhjajjcp98, 259 AUTHOR = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and 260 K.~Ruud and H.~J.~Aa.~Jensen}, 261 TITLE = {Gauge-origin independent multiconfigurational 262 self-consistent-field theory for vibrational circular 263 dichroism}, 264 JOURNAL = jcp, 265 VOLUME = 98, 266 YEAR = 1993, 267 PAGES = 8873} 268 269@ARTICLE{klbpjthkrfd99, 270 AUTHOR = {K.~L.~Bak and P.~J\o rgensen and T.~Helgaker and 271 K.~Ruud}, 272 TITLE = {Basis Set Convergence and Correlation Effects in 273 Vibrational Circular Dichroism Calculations using 274 {L}ondon Atomic Orbitals}, 275 JOURNAL = fd, 276 VOLUME = 99, 277 YEAR = 1994, 278 PAGES = 121} 279 280@ARTICLE{klbpjthkrhjajjcp100, 281 AUTHOR = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and K.~Ruud 282 and H.~J.~Aa.~Jensen}, 283 TITLE = {Basis set convergence of atomic axial tensors obtained 284 from self-consistent field calculations using {L}ondon 285 atomic orbitals}, 286 JOURNAL = jcp, 287 VOLUME = 100, 288 YEAR = 1994, 289 PAGES = 6620} 290 291@ARTICLE{klbaehkrthjopjtca90, 292 AUTHOR = {K.~L.~Bak and Aa.~E.~Hansen and K.~Ruud and T.~Helgaker 293 and J.~Olsen and P.~J{\o}rgensen}, 294 TITLE = {{\it Ab initio} calculation of electronic circular 295 dichroism for trans-cyclooctene using {L}ondon atomic 296 orbitals}, 297 JOURNAL = tca, 298 VOLUME = 90, 299 YEAR = 1995, 300 PAGES = 441} 301 302@ARTICLE{Baker, 303 AUTHOR = {J.~Baker}, 304 TITLE = {Techniques for geometry optimization: A comparison of 305 {C}artesian and natural internal coordinates}, 306 JOURNAL = jcc, 307 VOLUME = 14, 308 YEAR = 1993, 309 PAGES = 1085} 310 311@ARTICLE{vbthwkkrmp96, 312 AUTHOR = {V.~Bakken and T.~Helgaker and W.~Klopper and K.~Ruud}, 313 TITLE = {The calculation of molecular geometrical properties in 314 the {H}ellmann-{F}eynman approximation}, 315 JOURNAL = mp, 316 VOLUME = 96, 317 YEAR = 1999, 318 PAGES = 653} 319 320 321@Article{vbthjcp117, 322 author = {V.~Bakken and T.~Helgaker}, 323 journal = jcp, 324 year = {2002}, 325 volume = {117}, 326 pages = {9160} 327} 328 329@ARTICLE{abnajsrsjpc89, 330 AUTHOR = {A.~Banerjee and N.~Adams and J.~Simons and R.~Shephard}, 331 JOURNAL = jpc, 332 VOLUME = 89, 333 YEAR = 1985, 334 PAGES = 52} 335 336@BOOK{barronbook, 337 AUTHOR = {L.~D.~Barron}, 338 TITLE = {Molecular light scattering and optical activity}, 339 PUBLISHER = {Cambridge University Press}, 340 ADDRESS = {Cambridge}, 341 YEAR = 1982 } 342 343@ARTICLE{cwbjcp72, 344 AUTHOR = {C.~W.~{\mbox Bauschlicher Jr.}}, 345 TITLE = {The construction of modified virtual orbitals ({MVO}'s) 346 which are suited for configuration interaction 347 calculations}, 348 JOURNAL = jcp, 349 VOLUME = 72, 350 YEAR = 1980, 351 PAGES = 880} 352 353@ARTICLE{jmbjcc15, 354 AUTHOR = {J.~M.~Bofill}, 355 TITLE = {Updated {H}essian matrix and the restricted step method 356 for locating transition structures}, 357 JOURNAL = jcc, 358 VOLUME = 15, 359 YEAR = 1994, 360 PAGES = 1} 361 362@ARTICLE{Boyloc, 363 AUTHOR = {S.~F.~Boys}, 364 TITLE = {Construction of some molecular orbitals to be approximately 365 invariant for changes from one molecule to another}, 366 JOURNAL ={Rev.~Mod.~Phys.}, 367 YEAR = {1960}, 368 VOLUME = {32}, 369 PAGES = {296} } 370%keyword: localized orbitals 371 372 373@ARTICLE{adbacp12, 374 AUTHOR = {A.~D.~Buckingham}, 375 TITLE = {Permanent and Induced Molecular Moments and Long-Range 376 Intermolecular Forces}, 377 JOURNAL = acp, 378 VOLUME = 12, 379 YEAR = 1967, 380 PAGES = 107} 381 382@ARTICLE{jsbjapwjhjacs102, 383 AUTHOR = {J.~S.~Binkley and J.~A.~Pople and W.~J.~Hehre}, 384 JOURNAL = jacs , 385 VOLUME = 102 , 386 YEAR = 1980 , 387 PAGES = 939 } 388 389@ARTICLE{cwbsrllabjcp91, 390 AUTHOR = {C.~W.~{\mbox Bauschlicher Jr.} and S.~R.~Langhoff and 391 L.~A.~Barnes}, 392 JOURNAL = jcp , 393 VOLUME = 91 , 394 YEAR = 1989 , 395 PAGES = 2399 } 396 397@ARTICLE{cwbsrlaktca77, 398 author = {C.~W.~{\mbox Bauschlicher Jr.} and S.~R.~Langhoff and A.~Kormornicki}, 399 journal = tca, 400 year = 1990 , 401 volume = 77 , 402 pages = 263 } 403 404% 405% ***** 406% * C * 407% ***** 408% 409@ARTICLE{cammi02, 410 AUTHOR = {R.~Cammi and L.~Frediani and B.~Mennucci and J.~Tomasi and K.~Ruud and K.~V.~Mikkelsen}, 411 TITLE = {A second-order, quadratically convergent multiconfigurational self-consistent field polarizable continuum model for equilibrium and nonequilibrium solvation}, 412 JOURNAL = jcp, 413 VOLUME = 117, 414 YEAR = 2002, 415 PAGES = 13} 416 417@article{cammi03, 418author = {R.~Cammi and L.~Frediani and B.~Mennucci and K.~Ruud}, 419title = {Multiconfigurational self-consistent field linear response for the polarizable continuum model: Theory and application to ground and excited-state polarizabilities of para-nitroaniline in solution}, 420year = {2003}, 421journal = jcp, 422volume = 119, 423pages = 5818} 424 425@ARTICLE{cjcwhmjcp75, 426 AUTHOR = {C.~J.~Cerjan and W.~H.~Miller}, 427 TITLE = {On finding transition states}, 428 JOURNAL = jcp, 429 VOLUME = 75, 430 YEAR = 1981, 431 PAGES = 2800} 432 433@ARTICLE{jrcmjffjdpjsjpca104, 434 AUTHOR = {J.~R.~Cheeseman and M.~J.~Frisch and F.~J.~Devlin 435 and P.~J.~Stephens}, 436 TITLE = {{H}artree--{F}ock and Density Functional Theory {\it{ab 437 initio}} Calculation of Optical Rotation Using {GIAO}s: 438 Basis Set Dependence}, 439 JOURNAL = jpca, 440 VOLUME = 104, 441 YEAR = 2000, 442 PAGES = 1039} 443 444@ARTICLE{dbcberkdmdaejcc14, 445 AUTHOR = {D.~B.~Chesnut and B.~E.~Rusiloski and K.~D.~Moore and 446 D.~A.~Egolf}, 447 TITLE = {Use of Locally Dense Basis Sets for Nuclear Magnetic 448 Resonance Shielding Calculations}, 449 JOURNAL = jcc, 450 VOLUME = 14, 451 YEAR = 1993, 452 PAGES = 1364} 453 454@ARTICLE{Christiansen:CPL243, 455 AUTHOR = {O.~Christiansen and H.~Koch and P.~J{\o}rgensen}, 456 TITLE = {The second-order approximate coupled cluster singles and 457 doubles model {CC2}}, 458 JOURNAL = cpl, 459 VOLUME = 243, 460 YEAR = 1995, 461 PAGES = 409} 462 463@ARTICLE{Christiansen:JCP103, 464 AUTHOR = {O.~Christiansen and H.~Koch and P.~J{\o}rgensen}, 465 TITLE = {Response functions in the {CC3} iterative triple 466 excitation model}, 467 JOURNAL = jcp, 468 VOLUME = 103, 469 YEAR = 1995, 470 PAGES = 7429} 471 472@ARTICLE{Christiansen:PERTURBATIVE_TRIPLES, 473 AUTHOR = {O.~Christiansen and H.~Koch and P.~J{\o}rgensen}, 474 TITLE = {Perturbative triple excitation corrections to coupled 475 cluster singles and doubles excitation energies}, 476 JOURNAL = jcp, 477 VOLUME = 105, 478 YEAR = 1996, 479 PAGES = 1451} 480 481@ARTICLE{Christiansen:JCP105, 482 AUTHOR = {O.~Christiansen and H.~Koch and A.~Halkier 483 and P.~J{\o}rgensen and T.~Helgaker 484 and A.~M.~{Sanchez de Meras} }, 485 TITLE = {Large-scale calculations of excitation energies in 486 coupled cluster theory: The singlet excited states 487 of benzene}, 488 JOURNAL = jcp, 489 VOLUME = 105, 490 YEAR = 1996, 491 PAGES = 6921} 492 493@ARTICLE{Christiansen:CCLR, 494 AUTHOR = {O.~Christiansen and A.~Halkier and H.~Koch and 495 P.~J{\o}rgensen and T.~Helgaker}, 496 TITLE = {Integral-direct coupled cluster calculations of 497 frequency-dependent polarizabilities, transition 498 probailities and excited-state properties}, 499 JOURNAL = jcp, 500 VOLUME = 108, 501 YEAR = 1998, 502 PAGES = 2801} 503 504@ARTICLE{Christiansen:QEL, 505 AUTHOR = {O.~Christiansen and P.~J{\o}rgensen and C.~H\"attig}, 506 TITLE = {Response functions from {F}ourier component variational 507 perturbation theory applied to a time-averaged 508 quasienergy}, 509 JOURNAL = ijqc, 510 VOLUME = 68, 511 YEAR = 1998, 512 PAGES = 1} 513 514@ARTICLE{jcjacs111, 515 AUTHOR = {J.~Cioslowski}, 516 TITLE = {A New Population Analysis Based on Atomic Polar 517 Tensors}, 518 JOURNAL = jacs, 519 VOLUME = 111, 520 YEAR = 1989, 521 PAGES = 8333} 522 523@ARTICLE{Coriani:MCDRSP, 524 AUTHOR = {S.~Coriani and P.~J{\o}rgensen and A.~Rizzo 525 and K.~Ruud and J.~Olsen}, 526 TITLE = {{\it{Ab initio}} determinations of {M}agnetic {C}ircular 527 {D}ichroism}, 528 JOURNAL = cpl, 529 VOLUME = 300, 530 YEAR = 1999, 531 PAGES = 61} 532 533@ARTICLE{Coriani:MOACC, 534 AUTHOR = {S.~Coriani and C.~H\"attig 535 and P.~J{\o}rgensen and T.~Helgaker}, 536 TITLE = {Gauge-origin independent magneto-optical activity within 537 coupled cluster response theory}, 538 JOURNAL = jcp, 539 VOLUME = 113, 540 YEAR = 2000, 541 PAGES = 3561} 542 543@phdthesis{Coriani:PHD, 544 AUTHOR = {S.~Coriani}, 545 TITLE = {{\it{Ab initio}} determination of molecular properties}, 546 MONTH = {July}, 547 YEAR = 2000, 548 SCHOOL = {Aarhus University}, 549 ADDRESS = {{\AA}rhus, Denmark}} 550 551@ARTICLE{pcppjms114, 552 AUTHOR = {P.~Cs\`asz\`ar and P.~Pulay}, 553 TITLE = {Geometry optimization by direct inversion in the 554 iterative subspace}, 555 JOURNAL = jms, 556 VOLUME = 114, 557 YEAR = 1984, 558 PAGES = 31} 559 560@ARTICLE{tcjcgwsprsjcc4, 561 AUTHOR = {T.~Clark and J.~Chandrasekhar and G.~W.~Spitznagel and 562 P.~v.~R.~Schleyer}, 563 JOURNAL = jcc , 564 VOLUME = 4 , 565 YEAR = 1983 , 566 PAGES = 294 } 567 568@ARTICLE{pccpcctocd, 569 AUTHOR = {I.~G. Cuesta and J.~S{\'a}nchez and 570 A.~M.~J.~S{\'a}nchez~de~Mer{\'a}s and 571 F.~Paw{\l}owski and P.~Lazzeretti}, 572 JOURNAL = pccp , 573 VOLUME = 12 , 574 YEAR = 2010 , 575 PAGES = 6163 } 576 577@ARTICLE{ijqc_chopt, 578 AUTHOR = {J.~L.~Cacheiro and T.~B.~Pedersen and B.~Fern{\'a}ndez 579 and A.~M.~J.~S{\'a}nchez~de~Mer{\'a}s and H.~Koch}, 580 JOURNAL = ijqc , 581 VOLUME = 111 , 582 YEAR = 2011 , 583 PAGES = 349 } 584 585@ARTICLE{lacmpmjpbnedrcblrjcp103, 586 AUTHOR = {L.~A.~Curtiss and M.~P.~McGrath and J-P.~Blandeau and 587 N.~E.~Davis and R.~C.~Binning,~Jr. and L.~Radom}, 588 JOURNAL = jcp , 589 VOLUME = 103 , 590 YEAR = 1995 , 591 PAGES = 6104 } 592 593% 594% ***** 595% * D * 596% ***** 597% 598@ARTICLE{erdjcp17, 599 AUTHOR = {E.~R.~Davidson}, 600 JOURNAL = jcp, 601 VOLUME = 17, 602 YEAR = 1975, 603 PAGES = 87} 604 605@Article{ekdspasjpca102, 606 author = {E.~K.~Dalskov and S.~P.~A.Sauer}, 607 title = {}, 608 journal = jpca, 609 year = {1998}, 610 volume = {102}, 611 pages = {5269} 612} 613 614@TECHREPORT{fbvdibmrap, 615 AUTHOR = {F.~B.~van Duijneveldt}, 616 TITLE = {{\mbox{IBM Res.~ Rep.~ RJ945}}}, 617 INSTITUTION = {IBM}, 618 YEAR = 1971} 619 620@ARTICLE{thdjcp90, 621 AUTHOR = {T.~H.~{\mbox{Dunning Jr.}}}, 622 TITLE = {{G}aussian basis sets for use in correlated molecular 623 calculations. {I.} {T}he atoms boron through neon and 624 hydrogen}, 625 JOURNAL = jcp, 626 VOLUME = 90, 627 YEAR = 1989, 628 PAGES = 1007} 629 630 631@InCollection{thdpjhhfs1977, 632 author = {T.~H.~{\mbox Dunning Jr.} and P.~J.~Hay}, 633 booktitle = {Methods of Electronic Structure Theory}, 634 publisher = {Plenum Press}, 635 volume = 2 , 636 year = 1977 , 637 editor = {H.~F.~Schaefer}, 638 address = {New York} } 639 640@InCollection{thdpjhhfs1977-2, 641 author = {T.~H.~{\mbox Dunning Jr.} and P.~J.~Harrison}, 642 booktitle = {Modern Theoretical Chemistry}, 643 publisher = {Plenum Press}, 644 volume = {2}, 645 year = {1977}, 646 editor = {H.~F.~Schaefer}, 647 address = {New York} } 648 649@ARTICLE{thdjcp53, 650 AUTHOR = {T.~H.~{\mbox Dunning Jr.}}, 651 JOURNAL = jcp , 652 VOLUME = 53 , 653 YEAR = 1970 , 654 PAGES = 2823 } 655 656@ARTICLE{thdjcp55, 657 AUTHOR = {T.~H.~{\mbox Dunning Jr.}}, 658 JOURNAL = jcp , 659 VOLUME = 55 , 660 YEAR = 1971 , 661 PAGES = 716 } 662 663@ARTICLE{kddwjhjcc7, 664 AUTHOR = {K.~D.~Dobbs and W.~J.~Hehre}, 665 JOURNAL = jcc , 666 VOLUME = 7 , 667 YEAR = 1986 , 668 PAGES = 359 } 669 670@ARTICLE{kddwjhjcc8-1, 671 AUTHOR = {K.~D.~Dobbs and W.~J.~Hehre}, 672 JOURNAL = jcc , 673 VOLUME = 8 , 674 YEAR = 1987 , 675 PAGES = 861 } 676 677@ARTICLE{kddwjhjcc8-2, 678 AUTHOR = {K.~D.~Dobbs and W.~J.~Hehre}, 679 JOURNAL = jcc , 680 VOLUME = 8 , 681 YEAR = 1987 , 682 PAGES = 880 } 683 684@ARTICLE{jddjapjcp62, 685 AUTHOR = {J.~D.~Dill and J.~A.~Pople}, 686 JOURNAL = jcp , 687 VOLUME = 62 , 688 YEAR = 1975 , 689 PAGES = 2921 } 690 691@ARTICLE{rdwjhjapjcp54, 692 AUTHOR = {R.~Ditchfield and W.~J.~Hehre and J.~A.~Pople}, 693 JOURNAL = jcp , 694 VOLUME = 54 , 695 YEAR = 1971 , 696 PAGES = 724 } 697 698@Article{kgdjcp102, 699 author = {K.~G.~Dyall}, 700 journal = jcp, 701 year = {1995}, 702 volume = {102}, 703 pages = {4909} 704} 705 706% 707% ***** 708% * E * 709% ***** 710% 711@MISC{emslref, 712 AUTHOR = {}, 713 NOTE = {Basis sets were obtained from the Extensible 714 Computational Chemistry Environment Basis Set 715 Database, Version 1.0, as developed and distributed 716 by the Molecular Science Computing Facility, 717 Environmental and Molecular Sciences Laboratory 718 which is part of the Pacific Northwest Laboratory, 719 P.O. Box 999, Richland, Washington 99352, USA, and 720 funded by the U.S. Department of Energy. The 721 Pacific Northwest Laboratory is a multi-program 722 laboratory operated by Battelle Memorial Institue 723 for the U.S. Department of Energy under contract 724 DE-AC06-76RLO 1830. Contact David Feller, Karen 725 Schuchardt, or Don Jones for further information.}} 726 727@ARTICLE{tejospastcan100, 728 AUTHOR = {T.~Enevoldsen and J.~Oddershede and S.~P.~A.~Sauer}, 729 TITLE = {Correlated calculations of indirect nuclear spin-spin 730 coupling constants using second-order polarization 731 propagator approxiamtions: {SOPPA} and {SOPPA(CCSD)}}, 732 JOURNAL = tcan, 733 VOLUME = 100, 734 YEAR = 1998, 735 PAGES = 275} 736 737% 738% ***** 739% * F * 740% ***** 741% 742@ARTICLE{bfpjjbjothhjajjcp97, 743 AUTHOR = {B.~Fernandez and P.~J{\o}rgensen and J.~Byberg and 744 J.~Olsen and T.~Helgaker and H.~J.~Aa.~Jensen}, 745 TITLE ={Spin polarization in restricted electronic-structure 746 theory -- multiconfiguration self-consistent-field 747 calculations of hyperfine coupling-constants}, 748 JOURNAL = jcp, 749 VOLUME = 97, 750 YEAR = 1992, 751 PAGES = 3412} 752 753@ARTICLE{bfpjcpl232, 754 AUTHOR = {B.~Fernandez and P.~J{\o}rgensen}, 755 TITLE = {Evaluation of hyperfine coupling tensors of the {BeH} and 756 {BeF} radicals}, 757 JOURNAL = cpl, 758 VOLUME = 232, 759 YEAR = 1995, 760 PAGES = 463} 761 762@ARTICLE{bfocobpjkvmjcp104, 763 AUTHOR = {B.~Fernandez and O.~Christiansen and O.~Bludsky and 764 P.~J{\o}rgensen and K.~V.~Mikkelsen}, 765 TITLE = {Theory of hyperfine coupling constants of solvated 766 molecules: Applications involving methyl and {ClO$_{2}$} 767 radicals in different solvents}, 768 JOURNAL = jcp, 769 VOLUME = 104, 770 YEAR = 1996, 771 PAGES = 629} 772 773@article{ferrighi2010, 774author = {L.~Ferrighi and L.~Frediani and K.~Ruud}, 775title = {Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model}, 776year = {2010}, 777journal = jcp, 778volume = {132}, 779pages = {024107} 780} 781 782@article{ferrighi07, 783author = {L.~Ferrighi and L.~Frediani and K.~Ruud}, 784title = {Degenerate Four-Wave Mixing in Solution by Cubic Response Theory and the Polarizable Continuum Model}, 785journal = jpcb, 786volume = {111}, 787pages = {8965-8973}, 788year = {2007} 789} 790 791@article{frediani05, 792author = {L.~Frediani and H.~{\AA}gren and L.~Ferrighi and K.~Ruud}, 793title = {Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model}, 794year = {2005}, 795journal = jcp, 796volume = {123}, 797pages = {144117}, 798} 799 800@ARTICLE{rpfpr56, 801 AUTHOR = {R.~P.~Feynman}, 802 JOURNAL = pr, 803 VOLUME = 56, 804 YEAR = 1939, 805 PAGES = 340} 806 807@BOOK{Fletcher, 808 AUTHOR = {R.~Fletcher}, 809 TITLE = {Practical Methods of Optimization Vol.1 - 810 Unconstrained Optimization}, 811 PUBLISHER = {J.~Wiley \& Sons Ltd.}, 812 ADDRESS = {New York}, 813 YEAR = 1981} 814 815@ARTICLE{gfxfzpwtppjacs114, 816 AUTHOR = {G.~Fogarasi and X.~F.~Zhou and P.~W.~Taylor and 817 P.~Pulay}, 818 TITLE = {The calculation of {\it{ab initio}} molecular geometries 819 -- efficient optimization by natural internal coordinates 820 and empirical correction by offset forces}, 821 JOURNAL = jacs, 822 VOLUME = 114, 823 YEAR = 1992, 824 PAGES = 8191 } 825 826@ARTICLE{kfacr14, 827 AUTHOR = {K.~Fukui}, 828 JOURNAL = acr, 829 VOLUME = 14, 830 YEAR = 1981, 831 PAGES = 363} 832 833@TECHREPORT{nqvdref, 834 AUTHOR = {K.~F{\ae}gri}, 835 TITLE = {{NQvD} basis sets}, 836 INSTITUTION = {Department of Chemistry, University of Oslo}, 837 YEAR = 1994} 838 839@ARTICLE{mjfjapjsbjcp80, 840 AUTHOR = {M.~J.~Frisch and J.~A.~Pople and J.~S.~Binkley}, 841 JOURNAL = jcp , 842 VOLUME = 80 , 843 YEAR = 1984 , 844 PAGES = 3265 } 845 846@ARTICLE{mmfwjpwjhjsbmsgdjdjapjcp77, 847 AUTHOR = {M.~M.~Francl and W.~J.~Pietro and W.~J.~Hehre and 848 J.~S.~Binkley and M.~S.~Gordon and D.~J.~Defrees 849 and J.~A.~Pople}, 850 JOURNAL = jcp , 851 VOLUME = 77 , 852 YEAR = 1982 , 853 PAGES = 3654 } 854 855@article{ 856 fleig_gasci2, 857 author = {T. Fleig and J. Olsen and L. Visscher}, 858 title = {The generalized active space concept for the relativistic treatment of electron correlation. {II}: {L}arge-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application}, 859 journal = jcp, 860 year = 2003, 861 volume = 119, 862 pages = 2963, 863 } 864 865% 866% ***** 867% * G * 868% ***** 869% 870@article{gen1int, 871 author = {B.~Gao and A.~J.~Thorvaldsen and K.~Ruud}, 872 title = {{GEN1INT}: A unified procedure for the evaluation of one-electron integrals over Gaussian basis functions and their geometric derivatives}, 873 journal = ijqc, 874 year = {2012}, 875 volume = {111}, 876 pages = {858-872}} 877 878@ARTICLE{jgkrthjcp105, 879 AUTHOR = {J.~Gauss and K.~Ruud and T.~Helgaker}, 880 TITLE = {Perturbation-dependent atomic orbitals for the 881 calculation of spin-rotation constants and rotational 882 {\it g} tensors}, 883 JOURNAL = jcp, 884 VOLUME = 105, 885 YEAR = 1996, 886 PAGES = 2804} 887 888@InCollection{spectroref, 889 AUTHOR = {J.~F.~Gaw and A.~Willetts and W.~H.~Greeen and N.~C.~Handy}, 890 TITLE = {SPECTRO}, 891 booktitle = {Molecular Vibrations and Collision Dynamics}, 892 publisher = {JAI Press} , 893 editor = {J. M. Bowman}, 894 address = {Greenwich, CT}, 895 year = 1990, 896 hjaajcomment = {this ref is from 2007 paper with Handy among the authors} } 897 898@ARTICLE{mngapmpmlrjcp103, 899 AUTHOR = {M.~N.~Glukhovstev and A.~Pross and M.~P.~McGrath and 900 L.~Radom}, 901 JOURNAL = jcp , 902 VOLUME = 103 , 903 YEAR = 1995 , 904 PAGES = 1878 } 905 906@ARTICLE{msgjsbjapwjpwjhjacs104, 907 AUTHOR = {M.~S.~Gordon and J.~S.~Binkley and J.~A.~Pople and 908 W.~J.~Pietro and W.~J.~Hehre}, 909 JOURNAL = jacs , 910 VOLUME = 104 , 911 YEAR = 1983 , 912 PAGES = 2797 } 913 914@Article{edgdfjpc99, 915 author = {E.~D.~Glendening and D.~Feller}, 916 journal = jpc, 917 year = 1995 , 918 volume = 99 , 919 pages = 3060 } 920 921% 922% ***** 923% * H * 924% ***** 925% 926@ARTICLE{Hald:JCP113, 927 AUTHOR = {K.~Hald, C.~H\"{a}ttig and P.~J{\o}rgensen}, 928 TITLE = {Triplet excitation energies in the coupled cluster 929 singles and doubles model using an explicit triplet spin 930 coupled excitation space}, 931 JOURNAL = jcp, 932 VOLUME = 113, 933 YEAR = 2000, 934 PAGES = 7765} 935 936@ARTICLE{Hald:JCP115, 937 AUTHOR = {K.~Hald, C.~H\"{a}ttig, J.~Olsen and P.~J{\o}rgensen}, 938 TITLE = {CC3 triplet excitation energies using an explicit 939 excitation space}, 940 JOURNAL = jcp, 941 VOLUME = 115, 942 YEAR = 2001, 943 PAGES = 3545} 944 945@Article{bahpra33, 946 author = {B.~A.~Hess}, 947 title = {}, 948 journal = {Phys.Rev.~{\bf A}}, 949 year = {1986}, 950 volume = {33}, 951 pages = {3742} 952} 953 954@Article{bahcmmuwogcpl251, 955 author = {B.~A.~Hess and C.~M.~Marian and U.~Wahlgren and O.~Gropen}, 956 title = {}, 957 journal = cpl, 958 year = {1996}, 959 volume = {251}, 960 pages = {365} 961} 962 963@ARTICLE{Halkier:CCFOP, 964 AUTHOR = {A.~Halkier and H.~Koch and O.~Christiansen 965 and P.~J{\o}rgensen and T.~Helgaker}, 966 TITLE = {First-order one-electron properties in the 967 integral-direct coupled cluster singles and doubles 968 model}, 969 JOURNAL = jcp, 970 VOLUME = 107, 971 YEAR = 1997, 972 PAGES = 849} 973 974@UNPUBLISHED{Halkier:CC2RLXFOP, 975 AUTHOR = {A.~Halkier and S.~Coriani}, 976 TITLE = {Relaxed {CC2} first-order properties}, 977 NOTE = {(Technical notes)}, 978 YEAR = 2000} 979 980@ARTICLE{Hald:CCPTFOP, 981 AUTHOR = {K.~Hald and A.~Halkier and P.~J{\o}rgensen and S.~Coriani and T.~Helgaker}, 982 TITLE = {A {L}agrangian, integral-density direct formulation and implementation 983 of the analytic {CCSD} and {CCSD(T)} gradients}, 984 JOURNAL = jcp, 985 VOLUME = 118, 986 YEAR = 2003, 987 PAGES = 2985} 988 989@ARTICLE{Haettig:CAUCHY, 990 AUTHOR = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen}, 991 TITLE = {Cauchy moments and dispersion coefficients using 992 coupled cluster linear response theory}, 993 JOURNAL = jcp, 994 VOLUME = 107, 995 YEAR = 1997, 996 PAGES = 10592} 997 998@ARTICLE{Haettig:CCQR, 999 AUTHOR = {C.~H{\"attig} and O.~Christiansen 1000 and H.~Koch and P.~J{\o}rgensen}, 1001 TITLE = {Frequency-dependent first hyperpolarizabilities using 1002 coupled cluster quadratic response theory}, 1003 JOURNAL = cpl, 1004 VOLUME = 269, 1005 YEAR = 1997, 1006 PAGES = 428} 1007 1008@ARTICLE{Haettig:CCCR, 1009 AUTHOR = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen}, 1010 TITLE = {Frequency-dependent second hyperpolarizabilities using 1011 coupled cluster cubic response theory}, 1012 JOURNAL = cpl, 1013 VOLUME = 282, 1014 YEAR = 1998, 1015 PAGES = 139} 1016 1017@ARTICLE{Haettig:MULTIPHOTON, 1018 AUTHOR = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen}, 1019 TITLE = {Multiphoton transition moments and absorption cross 1020 section in coupled cluster response theory employing 1021 variational transition moment functionals}, 1022 JOURNAL = jcp, 1023 VOLUME = 108, 1024 YEAR = 1998, 1025 PAGES = 8331} 1026 1027@ARTICLE{Haettig:TWOPHOTON, 1028 AUTHOR = {C.~H{\"attig} and O.~Christiansen and P.~J{\o}rgensen}, 1029 TITLE = {Coupled cluster response calculations of twophoton 1030 transition probability rate constants for helium, neon 1031 and argon}, 1032 JOURNAL = jcp, 1033 VOLUME = 108, 1034 YEAR = 1998, 1035 PAGES = 8355} 1036 1037@ARTICLE{Haettig:EXCITED, 1038 AUTHOR = {C.~H{\"attig} and P.~J{\o}rgensen}, 1039 TITLE = {Derivation of coupled cluster excited states response 1040 functions and multiphoton transition moments between 1041 two excited states as derivatives of variational 1042 functionals}, 1043 JOURNAL = jcp, 1044 VOLUME = 109, 1045 YEAR = 1998, 1046 PAGES = 4745} 1047 1048@ARTICLE{Haettig:EXLR, 1049 AUTHOR = {C.~H{\"a}ttig and O.~Christiansen and 1050 S.~Coriani and P.~J{\o}rgensen}, 1051 TITLE = {Frequency-dependent polarizabilities of excited states 1052 using coupled cluster response theory}, 1053 JOURNAL = jcp, 1054 VOLUME = 109, 1055 YEAR = 1998, 1056 PAGES = 9237} 1057 1058@ARTICLE{Haettig:DISPBETA, 1059 AUTHOR = {C.~H\"attig and P.~J{\o}rgensen}, 1060 TITLE = {Dispersion coefficients for first hyperpolarizabilities 1061 using coupled cluster cubic response theory}, 1062 JOURNAL = tca, 1063 VOLUME = 100, 1064 YEAR = 1998, 1065 PAGES = 230} 1066 1067@ARTICLE{Haettig:DISPGAMMA, 1068 AUTHOR = {C.~H\"attig and P.~J{\o}rgensen}, 1069 TITLE = {Dispersion coefficients for second hyperpolarizabilities 1070 using coupled cluster cubic response theory}, 1071 JOURNAL = aiqc, 1072 VOLUME = 35, 1073 YEAR = 1999, 1074 PAGES = 111} 1075 1076@ARTICLE{Haettig:DIPGRA, 1077 AUTHOR = {C.~H\"attig and T.~B.~Pedersen and K.~V.~Mikkelsen and 1078 T.~Helgaker}, 1079 TITLE = {Coupled-cluster singles-and-doubles calculations of atomic charges 1080 from {Atomic Polar Tensors}}, 1081 YEAR = 2005, 1082 NOTE = {Unpublished} } 1083 1084@ARTICLE{Head-Gordon:94, 1085 AUTHOR = {M.~Head-Gordon and R.~J.~Rico and M.~Oumi 1086 and T.~J.~Lee}, 1087 TITLE = {A doubles correction to electronic excited-states from 1088 configuration-interaction in the space of single 1089 substitutions}, 1090 JOURNAL = cpl, 1091 VOLUME = 219, 1092 YEAR = 1994, 1093 PAGES = 21} 1094 1095@ARTICLE{tuhjahjajpjjcp84, 1096 AUTHOR = {T.~U.~Helgaker and J.~Alml\"{o}f and H.~J.~Aa.~Jensen 1097 and P.~J{\o}rgensen}, 1098 TITLE = {Molecular {H}essians for large-scale {MCSCF} wave 1099 functions}, 1100 JOURNAL = jcp, 1101 VOLUME = 84, 1102 YEAR = 1986, 1103 PAGES = 6266} 1104 1105@ARTICLE{tuhhjajpjjcp84, 1106 AUTHOR = {T.~U.~Helgaker and H.~J.~Aa.~Jensen and 1107 P.~J{\o}rgensen}, 1108 TITLE = {Analytical calcultion of {MCSCF} dipole-moment 1109 derivatives}, 1110 JOURNAL = jcp, 1111 VOLUME = 182, 1112 YEAR = 1986, 1113 PAGES = 6280} 1114 1115@ARTICLE{thcpl182, 1116 AUTHOR = {T.~Helgaker}, 1117 TITLE = {Transition-state optimizations by trust-region image 1118 minimization}, 1119 JOURNAL = cpl, 1120 VOLUME = 182, 1121 YEAR = 1991, 1122 PAGES = 503} 1123 1124@ARTICLE{thpjjcp95, 1125 AUTHOR = {T.~Helgaker and P.~J{\o}rgensen}, 1126 TITLE = {An electronic {H}amiltonian for origin independent 1127 calculations of magnetic properties}, 1128 JOURNAL = jcp, 1129 VOLUME = 95, 1130 YEAR = 1991, 1131 PAGES = 2595} 1132 1133@ARTICLE{theuhjajcpl173, 1134 AUTHOR = {T.~Helgaker and E.~Uggerud and H.~J.~Aa.~Jensen}, 1135 TITLE = {Integration of the classical equations of motion on 1136 {\it{ab initio}} molecular potential energy surfaces 1137 using gradients and {H}essians: application to 1138 translational energy release upon fragmentation}, 1139 JOURNAL = cpl, 1140 VOLUME = 173, 1141 YEAR = 1990, 1142 PAGES = 145} 1143 1144@ARTICLE{thkrklbpjjofd99, 1145 AUTHOR = {T.~Helgaker and K.~Ruud and K.~L.~Bak and 1146 P.~J{\o}rgensen and J.~Olsen}, 1147 TITLE = {Vibrational Raman Optical Activity Calculations Using 1148 {L}ondon Atomic Orbitals}, 1149 JOURNAL = fd, 1150 VOLUME = 99, 1151 YEAR = 1994, 1152 PAGES = 165} 1153 1154@INCOLLECTION{thkrprt95, 1155 AUTHOR = {T.~Helgaker, K.~Ruud and P.~R.~Taylor}, 1156 EDITOR = {D.~Heidrich}, 1157 TITLE = {Second-Order Methods for the Optimization of 1158 Molecular Potential Energy Surfaces}, 1159 BOOKTITLE = {The reaction path in Chemistry: Current 1160 Approaches and Perspectives}, 1161 PUBLISHER = {Kluwer, Netherlands}, 1162 YEAR = 1995} 1163 1164@ARTICLE{thmjkrcr99, 1165 AUTHOR = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud}, 1166 TITLE = {{\it{Ab Initio}} Methods for the Calculation of {NMR} 1167 Shielding Constants and Indirect Spin-Spin Coupling 1168 Constants}, 1169 JOURNAL = cr, 1170 VOLUME = 99, 1171 YEAR = 1999, 1172 PAGES = 293} 1173 1174@BOOK{hhbook, 1175 AUTHOR = {H.~Hellmann}, 1176 TITLE = {Einf\"{u}hrung in die Quantenchemie}, 1177 PUBLISHER = {Deuticke}, 1178 ADDRESS = {Leipzig}, 1179 YEAR = 1937} 1180 1181@ARTICLE{hhhjajpjjojcp97, 1182 AUTHOR = {H.~Hettema and H.~J.~Aa.~Jensen and P.~J{\o}rgensen and 1183 J.~Olsen}, 1184 TITLE = {Quadratic response functions for a multiconfigurational 1185 self-consistent field wave-function}, 1186 JOURNAL = jcp, 1187 VOLUME = 97, 1188 YEAR = 1992, 1189 PAGES = 1174} 1190 1191@ARTICLE{whc48, 1192 AUTHOR = {W.~Hug}, 1193 TITLE = {Vibrational Raman Optical Activity Comes of Age}, 1194 JOURNAL = chi, 1195 VOLUME = 48, 1196 YEAR = 1994, 1197 PAGES = 386} 1198 1199@ARTICLE{whmklwhfjcp48, 1200 AUTHOR = {W.~H\"{u}ttner and M.~-K.~Lo and W.~H.~Flygare}, 1201 TITLE = {Molecular g-Value Tensor, the Molecular Susceptibility 1202 Tensor, and the Sign of the Electric Dipole Moment in 1203 Formaldehyde}, 1204 JOURNAL = jcp, 1205 VOLUME = 48, 1206 YEAR = 1968, 1207 PAGES = 1206} 1208 1209@ARTICLE{wjhrfsjapjcp51, 1210 AUTHOR = {W.~J.~Hehre and R.~F.~Stewart and J.~A.~Pople}, 1211 JOURNAL = jcp , 1212 VOLUME = 51 , 1213 YEAR = 1969 , 1214 PAGES = 2657 } 1215 1216@ARTICLE{wjhrdrfsjapjcp52, 1217 AUTHOR = {W.~J.~Hehre and R.~Ditchfield and R.~F.~Stewart and J.~A.~Pople}, 1218 JOURNAL = jcp , 1219 VOLUME = 52 , 1220 YEAR = 1970 , 1221 PAGES = 2769 } 1222 1223@ARTICLE{wjhrdjapjcp56, 1224 AUTHOR = {W.~J.~Hehre and R.~Ditchfield and J.~A.~Pople}, 1225 JOURNAL = jcp , 1226 VOLUME = 56 , 1227 YEAR = 1972 , 1228 PAGES = 2257 } 1229 1230@TECHREPORT{huzinagaintern, 1231 AUTHOR = {S.~Huzinaga}, 1232 TITLE = {Approximate Atomic Functions}, 1233 INSTITUTION = {University of Alberta, Edmonton}, 1234 YEAR = 1971 } 1235 1236@InCollection{huzinagabasis, 1237 author = {S.~Huzinaga}, 1238 booktitle = {Gaussian Basis Sets for Molecular Calculations}, 1239 publisher = {Elsevier} , 1240 editor = {J.~Andzelm and M.~Klobukowski and E.~Radzio-Andzelm and 1241 Y.~Sakai and H.~Tatewaki}, 1242 address = {Amsterdam}, 1243 year = 1984 } 1244 1245@ARTICLE{pchjaptca28, 1246 AUTHOR = {P.~C.~Hariharan and J.~A.~Pople}, 1247 JOURNAL = tca , 1248 VOLUME = 28 , 1249 YEAR = 1973 , 1250 PAGES = 213 } 1251 1252% 1253% ***** 1254% * I * 1255% ***** 1256% 1257 1258% 1259% ***** 1260% * J * 1261% ***** 1262% 1263@ARTICLE{bjarhacpl414, 1264 AUTHOR = {B.~Jansik and A.~Rizzo and H.~{\AA}gren}, 1265 TITLE = {Response theory calculations of two-photon circular dichroism}, 1266 JOURNAL = cpl, 1267 VOLUME = 414, 1268 YEAR = 2005, 1269 PAGES = 461} 1270 1271@ARTICLE{mjssocpjthkrcpl243, 1272 AUTHOR = {M.~Jaszu\'{n}ski and S.~Szym\'{a}nski and 1273 O.~Christiansen and P.~J{\o}rgensen and T.~Helgaker and K.~Ruud}, 1274 TITLE = {{NMR} properties of {N$_{3}^{-}$} -- a comparison of 1275 theory and experiment}, 1276 JOURNAL = cpl, 1277 VOLUME = 243, 1278 YEAR = 1995, 1279 PAGES = 144} 1280 1281% pc-n for H,C - F, n=0-4 1282@Article{fjjcp115, 1283 author = {F.~Jensen}, 1284 journal = jcp, 1285 year = {2001}, 1286 volume = {115}, 1287 pages = {9113} 1288} 1289 1290% Publisher's correction to pc-n for H,C - F, n=0-4 1291@Article{fjjcp116, 1292 author = {F.~Jensen}, 1293 journal = jcp, 1294 year = {2002}, 1295 volume = {116}, 1296 pages = {3502} 1297} 1298 1299% aug. functions to fjjcp115 in apc-n basis sets for H,C - F, n=0-4 1300@Article{fjjcp117, 1301 author = {F.~Jensen}, 1302 journal = jcp, 1303 year = {2002}, 1304 volume = {117}, 1305 pages = {9234} 1306} 1307 1308% pc-n and apc-n for Si-Cl, n=0-4 1309@Article{fjthjcp121, 1310 author = {F.~Jensen and T.~Helgaker}, 1311 journal = jcp, 1312 year = {2004}, 1313 volume = {121}, 1314 pages = {3463} 1315} 1316 1317@ARTICLE{hjajpjthjcp85, 1318 AUTHOR = {H.~J.~Aa.~Jensen and P.~J{\o}rgensen and T.~Helgaker}, 1319 TITLE = {Systematic determination of {MCSCF} equilibrium and 1320 transition structures and reaction paths}, 1321 JOURNAL = jcp, 1322 VOLUME = 85, 1323 YEAR = 1986, 1324 PAGES = 3917} 1325 1326@ARTICLE{hjajpjhajcp87, 1327 AUTHOR = {H.~J.~Aa.~Jensen and P.~J{\o}rgensen and H.~{\AA}gren}, 1328 TITLE = {Efficient optimization of large-scale {MCSCF} 1329 wave-functions with a restricted step algorithm}, 1330 JOURNAL = jcp, 1331 VOLUME = 87, 1332 YEAR = 1987, 1333 PAGES = 451} 1334 1335@ARTICLE{hjajpjhajojcp88, 1336 AUTHOR = {H.~J.~Aa.~Jensen and P.~J{\o}rgensen and H.~{\AA}gren 1337 and J.~Olsen}, 1338 TITLE = {Second-order {M}{\o}ller--{P}lesset perturbation theory 1339 as a configuration and orbital generator in 1340 multiconfiguration self-consistent field calculations}, 1341 JOURNAL = jcp, 1342 VOLUME = 88, 1343 YEAR = 1988, 1344 PAGES = 3834, 1345 NOTE = {Erratum {\bf 89}, 5354 (1988)} } 1346 1347@INCOLLECTION{hjajhajomotecc, 1348 AUTHOR = {H.~J.~Aa.~Jensen and H.~{\AA}gren and J.~Olsen}, 1349 EDITOR = {E.~Clementi}, 1350 TITLE = {\sir : a General-purpose Direct Second-order {MCSCF} 1351 Program}, 1352 BOOKTITLE = {Modern Techniques in Computational Chemistry}, 1353 PUBLISHER = {ESCOM}, 1354 ADDRESS = {Leiden}, 1355 YEAR = 1991} 1356 1357@ARTICLE{djpnylhajcp105, 1358 AUTHOR = {D.~Jonsson and P.~Norman and Y.~Liu and H.~{\AA}gren}, 1359 TITLE = {Response theory for static and dynamic polarizabilities 1360 of excited states}, 1361 JOURNAL = jcp, 1362 VOLUME = 105, 1363 YEAR = 1996, 1364 PAGES = 581} 1365 1366@ARTICLE{djpnhajcp105, 1367 AUTHOR = {D.~Jonsson and P.~Norman and H.~{\AA}gren}, 1368 TITLE = {Cubic response functions in the multiconfigurational 1369 self-consistent field approximation}, 1370 JOURNAL = jcp, 1371 VOLUME = 105, 1372 YEAR = 1996, 1373 PAGES = 6401} 1374 1375@ARTICLE{pjhjajthtca73, 1376 AUTHOR = {P.~J{\o}rgensen and H.~J.~Aa.~Jensen and T.~Helgaker}, 1377 TITLE = {A gradient extremal walking algorithm}, 1378 JOURNAL = tca, 1379 VOLUME = 73, 1380 YEAR = 1988, 1381 PAGES = 55} 1382 1383@ARTICLE{pjhjajjojcp89, 1384 AUTHOR = {P.~J{\o}rgensen and H.~J.~Aa.~Jensen and J.~Olsen}, 1385 TITLE = {Linear response for large scale multiconfigurational 1386 self-consistent field wave functions}, 1387 JOURNAL = jcp, 1388 VOLUME = 89, 1389 YEAR = 1988, 1390 PAGES = 3654} 1391 1392% 1393% ***** 1394% * K * 1395% ***** 1396% 1397@ARTICLE{kkwbmjjpbamop22, 1398 AUTHOR = {K.~Kaufmann and W.~Baumeister and M.~Jungen}, 1399 TITLE = {Universal Gaussian basis sets for an optimum representation of 1400 Rydberg and continuum wavefunctions}, 1401 JOURNAL = jpbamop, 1402 VOLUME = 22, 1403 YEAR = 1989, 1404 PAGES = 2223} 1405 1406@Article{skmwsmsgjpc96, 1407 author = {S.~Koseki and M.~W.~Schmidt and M.~S.~Gordon}, 1408 journal = jpc, 1409 year = {1992}, 1410 volume = {96}, 1411 pages = {10768} 1412} 1413@Article{skmsgmwsnm99, 1414 author = {S.~Koseki and M.~S.~Gordon and M.~W.~Schmidt and N.~Matsunaga}, 1415 journal = jpc, 1416 year = {1995}, 1417 volume = {99}, 1418 pages = {12764} 1419} 1420@Article{skmwsmsgjpca102, 1421 author = {S.~Koseki and M.~W.~Schmidt and M.~S.~Gordon}, 1422 journal = jpca, 1423 year = {1998}, 1424 volume = {102}, 1425 pages = {10430} 1426} 1427 1428@Article{wkccmsjcp116, 1429 author = {W.~Klopper and C.~C.~M.~Samson}, 1430 journal = jcp, 1431 year = {2002}, 1432 volume = {116}, 1433 pages = {6397} 1434} 1435 1436@ARTICLE{rakthdrjhjcp96, 1437 AUTHOR = {R.~A.~Kendall and T.~H.~{\mbox{Dunning Jr.}} and 1438 R.~J.~Harrison}, 1439 TITLE ={Electron-affinities of the 1st-row atoms revisited -- 1440 systematic basis-sets and wave-functions}, 1441 JOURNAL = jcp, 1442 VOLUME = 96, 1443 YEAR = 1992, 1444 PAGES = 6796} 1445 1446@ARTICLE{skjohjajjcp103, 1447 AUTHOR = {S.~Kirpekar and J.~Oddershede and H.~J.~Aa.~Jensen}, 1448 TITLE = {Relativistic corrections to molecular dynamic dipole 1449 polarizabilities}, 1450 JOURNAL = jcp, 1451 VOLUME = 103, 1452 YEAR = 1995, 1453 PAGES = 2983} 1454 1455@ARTICLE{directCC, 1456 AUTHOR = {H.~Koch and A.~S{\'a}nchez {de Mer{\'a}s} and 1457 T.~Helgaker and O.~Christiansen}, 1458 TITLE = {The integral-direct coupled cluster singles and doubles model}, 1459 JOURNAL = jcp, 1460 VOLUME = 104, 1461 PAGES = 4157, 1462 YEAR = 1996} 1463 1464@ARTICLE{choint, 1465 AUTHOR = {H.~Koch and A.~S{\'a}nchez {de Mer{\'a}s} and 1466 T.~B.~Pedersen}, 1467 TITLE = {Reduced scaling in electronic structure calculations using 1468 Cholesky decompositions}, 1469 JOURNAL = jcp, 1470 VOLUME = 118, 1471 PAGES = 9481, 1472 YEAR = 2003} 1473 1474@ARTICLE{choexci, 1475 AUTHOR = {P.~Baudin and J.~S{\'a}nchez and I.~G. Cuesta and 1476 A.~S{\'a}nchez {de Mer{\'a}s}}, 1477 TITLE = {Calculation of excitation energies from the CC2 1478 linear response theory using Cholesky decomposition}, 1479 JOURNAL = jcp, 1480 VOLUME = 140, 1481 PAGES = 104111, 1482 YEAR = 2014} 1483 1484@ARTICLE{Koch:JCP106, 1485 AUTHOR = {H.~Koch and O.~Christiansen and P.~J{\o}rgensen 1486 and A.~S{\'a}nchez {de Mer{\'a}s} and 1487 and T.~Helgaker}, 1488 TITLE = {The {CC3} model: {A}n iterative coupled cluster approach 1489 including connected triples}, 1490 JOURNAL = jcp, 1491 VOLUME = 106, 1492 PAGES = 1808, 1493 YEAR = 1997} 1494 1495@ARTICLE{jcp_chopt, 1496 AUTHOR = {H.~Koch and A.~S{\'a}nchez {de Mer{\'a}s}}, 1497 JOURNAL = jcp, 1498 VOLUME = 113, 1499 PAGES = 508, 1500 YEAR = 2000} 1501 1502@ARTICLE{rkjsbrsjapjcp72, 1503 AUTHOR = {R.~Krishnan and J.~S.~Binkley and R.~Seeger and 1504 J.~A.~Pople}, 1505 JOURNAL = jcp , 1506 VOLUME = 72 , 1507 YEAR = 1980 , 1508 PAGES = 650 } 1509 1510@ARTICLE{wkijc19, 1511 AUTHOR = {W.~Kutzelnigg}, 1512 JOURNAL = ijc , 1513 VOLUME = 19 , 1514 YEAR = 1980 , 1515 PAGES = 193 } 1516 1517@ARTICLE{jkkapjpca106, 1518 AUTHOR = {J.~Koput and K.~A.~Peterson}, 1519 JOURNAL = jpca , 1520 VOLUME = 106 , 1521 YEAR = 2002 , 1522 PAGES = 9595 } 1523 1524@Article{knecht08, 1525 author = "S. Knecht and H. J. Aa. Jensen and T. Fleig", 1526 title = "Large-scale parallel configuration interaction. {I}. 1527 Non-relativistic and scalar-relativistic general active space 1528 implementation with application to ({R}b-{B}a)$^+$", 1529 journal = jcp, 1530 volume = 128, 1531 year = 2008, 1532 pages = 014108 1533} 1534 1535% 1536% ***** 1537% * L * 1538% ***** 1539% 1540@ARTICLE{rlabgkpamcpl241, 1541 AUTHOR = {R.~Lindh and A.~Bernhardsson and G.~Karlstr\"{o}m and 1542 {\mbox{P.-{\AA}}}.~Malmqvist}, 1543 TITLE = {On the use of a {H}essian model function in molecular 1544 geometry optimizations}, 1545 JOURNAL = cpl, 1546 VOLUME = 241, 1547 YEAR = 1995, 1548 PAGES = 423} 1549 1550% 1551% ***** 1552% * M * 1553% ***** 1554% 1555@ARTICLE{dmtajcp73, 1556 AUTHOR = {D.~Matsuoka and T.~Aoyama}, 1557 TITLE = {Molecular integral of diamagnetic contribution to 1558 nuclear spin--spin coupling constant}, 1559 JOURNAL = jcp, 1560 VOLUME = 73, 1561 YEAR = 1980, 1562 PAGES = 5718} 1563 1564@ARTICLE{kvmedpsjpc91, 1565 AUTHOR = {K.~V.~Mikkelsen and E.~Dalgaard and P.~Swanstr{\o}m}, 1566 TITLE = {Electron-transfer reactions in solution -- {A}n {\it ab 1567 initio} approach}, 1568 JOURNAL = jpc, 1569 VOLUME = 91, 1570 YEAR = 1987, 1571 PAGES = 3081} 1572 1573@ARTICLE{kvmhahjajthjcp89, 1574 AUTHOR = {K.~V.~Mikkelsen and H.~{\AA}gren and H.~J.~Aa.~Jensen 1575 and T.~Helgaker}, 1576 TITLE = {A multiconfigurational self-consistent reaction-field 1577 method}, 1578 JOURNAL = jcp, 1579 VOLUME = 89, 1580 YEAR = 1988, 1581 PAGES = 3086} 1582 1583@ARTICLE{kvmpjhjajjcp100, 1584 AUTHOR = {K.~V.~Mikkelsen and P.~J{\o}rgensen and 1585 H.~J.~Aa.~Jensen}, 1586 TITLE = {A multiconfigurational self-consistent reaction field 1587 response method}, 1588 JOURNAL = jcp, 1589 VOLUME = 100, 1590 YEAR = 1994, 1591 PAGES = 6597} 1592 1593@ARTICLE{kvmylhapjjcp100, 1594 AUTHOR = {K.~V.~Mikkelsen and Y.~Luo and H.~{\AA}gren and 1595 P.~J{\o}rgensen}, 1596 TITLE = {Solvent induced polarizabilities and 1597 hyperpolarizabilities of para-nitroaniline studied by 1598 reaction field linear response theory}, 1599 JOURNAL = jcp, 1600 VOLUME = 100, 1601 YEAR = 1994, 1602 PAGES = 8240} 1603 1604@ARTICLE{kvmachahjajjcp103, 1605 AUTHOR = {K.~V.~Mikkelsen and A.~Cesar and H.~{\AA}gren and 1606 H.~J.~Aa.~Jensen}, 1607 TITLE = {Multiconfigurational self-consistent reaction 1608 field-theory for nonequilibrium solvation}, 1609 JOURNAL = jcp, 1610 VOLUME = 103, 1611 YEAR = 1995, 1612 PAGES = 9010} 1613 1614@ARTICLE{kvmpjkrthjcp106, 1615 AUTHOR = {K.~V.~Mikkelsen and P.~J{\o}rgensen and K.~Ruud and 1616 T.~Helgaker}, 1617 TITLE = {A Multipole Reaction Field Model for Gauge Origin 1618 Independent Magnetic Properties of Solvated Molecules}, 1619 JOURNAL = jcp, 1620 VOLUME = 106, 1621 YEAR = 1997, 1622 PAGES = 1170} 1623 1624@ARTICLE{Moller34, 1625 AUTHOR = {C. M{\o}ller and M. S. Plesset}, 1626 JOURNAL = pr, 1627 VOLUME = 46, 1628 YEAR = 1934, 1629 PAGES = 618} 1630 1631@ARTICLE{admgscjcp72, 1632 AUTHOR = {A.~D.~McLean and G.~S.~Chandler}, 1633 JOURNAL = jcp , 1634 VOLUME = 72 , 1635 YEAR = 1980 , 1636 PAGES = 5639 } 1637 1638@ARTICLE{emhfsjcp83, 1639 AUTHOR = {E.~Magnusson and H.~F.~Schaefer}, 1640 JOURNAL = jcp, 1641 VOLUME = 83 , 1642 YEAR = 1985 , 1643 PAGES = 5721 } 1644 1645@Article{tmakwtdhmp96, 1646 author = {T.~{\mbox van Mourik} and A.~K.~Wilson and 1647 T.~H.~{\mbox Dunning Jr.}}, 1648 journal = mp , 1649 year = 1999 , 1650 volume = 96 , 1651 pages = 529 } 1652 1653@Article{tmthdijqc76, 1654 author = {T.~{\mbox van Mourik} and T.~H.~{\mbox Dunning Jr.}}, 1655 journal = ijqc , 1656 year = 2000 , 1657 volume = 76 , 1658 pages = 205 } 1659 1660@Article{melomaldojcp12, 1661 author = {J.~I.~Melo and A.~F.~Maldonado and G.~A.~Aucar}, 1662 TITLE = {{Relativistic effects on nuclear magnetic shieldings of CH$_n$X$_{4-n}$ and CHXYZ (X, Y, Z = H, F, Cl, Br, I)}}, 1663 journal = jcp , 1664 year = 2012 , 1665 volume = 137 , 1666 pages = 214319 } 1667 1668@Article{melomaldotca11, 1669 author = {J.~I.~Melo and A.~F.~Maldonado and G.~A.~Aucar}, 1670 journal = tca , 1671 year = 2011 , 1672 volume = 129 , 1673 pages = 483 } 1674 1675@Article{melojcp03, 1676 author = {J.~I.~Melo and M.~C.~{\mbox Ruiz de Azua} and C.~G.~Giribet and G.~A.~Aucar and R.~H.~Romero}, 1677 TITLE = {Relativistic effects on the nuclear magnetic shielding tensor}, 1678 journal = jcp , 1679 year = 2003 , 1680 volume = 118 , 1681 pages = 471 } 1682 1683 1684% 1685% ***** 1686% * N * 1687% ***** 1688% 1689@ARTICLE{pndjovhacpl242, 1690 AUTHOR = {P.~Norman and D.~Jonsson and O.~Vahtras and 1691 H.~{\AA}gren}, 1692 TITLE = {Cubic response functions in the random phase 1693 approximation}, 1694 JOURNAL = cpl, 1695 VOLUME = 242, 1696 YEAR = 1995, 1697 PAGES = 7} 1698 1699@Article{esnpjjodjcp73, 1700 author = {E.~S.~Nielsen and P.~J{\o}rgensen and J.~Oddershede}, 1701 title = {}, 1702 journal = jcp, 1703 year = {1980}, 1704 volume = {73}, 1705 pages = {6238} 1706} 1707 1708@ARTICLE{pndjhapdkrthhkcpl253, 1709 AUTHOR = {P.~Norman and D.~Jonsson and H.~{\AA}gren and P.~Dahle 1710 and K.~Ruud and T.~Helgaker and H.~Koch}, 1711 TITLE = {Efficient parallel implementation of response theory: 1712 {C}alculations of the second hyperpolarizability of 1713 polyacenes}, 1714 JOURNAL = cpl, 1715 VOLUME = 253, 1716 YEAR = 1996, 1717 PAGES = 1} 1718 1719@Article{pndmbhjajjojcp115, 1720author = {Patrick Norman and David M. Bishop and Hans J\o rgen Aa. 1721Jensen and Jens Oddershede}, 1722title = {Near-resonant absorption in the time-dependent self-consistent 1723field and multiconfigurational self-consistent field approximations}, 1724year = {2001}, 1725journal = {The Journal of Chemical Physics}, 1726volume = {115}, 1727number = {22}, 1728pages = {10323-10334}, 1729keywords = {organic compounds; hydrogen compounds; SCF calculations; 1730polarisability; nonlinear optics}, 1731url = {http://link.aip.org/link/?JCP/115/10323/1}, 1732doi = {10.1063/1.1415081} 1733} 1734 1735@article{pndmbhjajjojcp123, 1736author = {Patrick Norman and David M. Bishop and Hans J{\o}rgen Aa. Jensen 1737and Jens Oddershede}, 1738title = {Nonlinear response theory with relaxation: The first-order 1739hyperpolarizability}, 1740year = {2005}, 1741journal = jcp, 1742volume = {123}, 1743number = {19}, 1744eid = {194103}, 1745numpages = {18}, 1746pages = {194103}, 1747keywords = {organic compounds; lithium compounds; Kerr electro-optical 1748effect; polarisability; optical harmonic generation; electric moments}, 1749url = {http://link.aip.org/link/?JCP/123/194103/1}, 1750doi = {10.1063/1.2107627} 1751} 1752 1753@Article{pnkrthjcp120, 1754 author = {P.~Norman and K.~Ruud and T.~Helgaker}, 1755 journal = jcp, 1756 year = {2004}, 1757 volume = {120}, 1758 pages = {5027} 1759} 1760 1761% 1762% ***** 1763% * O * 1764% ***** 1765% 1766@ARTICLE{jopjjcp82, 1767 AUTHOR = {J.~Olsen and P.~J{\o}rgensen}, 1768 TITLE = {Linear and nonlinear response functions for an exact 1769 state and for an {MCSCF} state}, 1770 JOURNAL = jcp, 1771 VOLUME = 82, 1772 YEAR = 1985, 1773 PAGES = 3235} 1774 1775@Article{jopjdycpr2, 1776 author = {J.~Oddershede and P.~J{\o}rgensen and D.~Yeager}, 1777 title = {}, 1778 journal = {Comput.~Phys.~Rep.}, 1779 year = {1984}, 1780 volume = {2}, 1781 pages = {33} 1782} 1783 1784@ARTICLE{jodlypjjcp91, 1785 AUTHOR = {J.~Olsen and D.~L.~Yeager and P.~J{\o}rgensen}, 1786 TITLE = {Triplet excitation properties in large scale 1787 multiconfigurational linear response calculations}, 1788 JOURNAL = jcp, 1789 VOLUME = 91, 1790 YEAR = 1989, 1791 PAGES = 381} 1792 1793@ARTICLE{joklbkrthpjtca90, 1794 AUTHOR = {J.~Olsen and K.~L.~Bak and K.~Ruud and T.~Helgaker and 1795 P.~J{\o}rgensen}, 1796 TITLE = {Orbital Connections for Perturbation Dependent Basis 1797 Sets}, 1798 JOURNAL = tca, 1799 VOLUME = 90, 1800 YEAR = 1995, 1801 PAGES = 421} 1802 1803@article{olsen90, 1804 author = "J. Olsen and P. J{\o}rgensen and J. Simons", 1805 title = "{Passing the one-billion limit in full configuration-interaction (FCI) calculations}", 1806 journal = cpl, 1807 volume = 169, 1808 pages = 463, 1809 year = 1990} 1810 1811% 1812% ***** 1813% * P * 1814% ***** 1815% 1816@article{mjpekdtehjajjojcp, 1817author = {Martin J. Packer and Erik K. Dalskov and Thomas Enevoldsen and 1818Hans J{\o}rgen Aa. Jensen and Jens Oddershede}, 1819title = {A new implementation of the second-order polarization 1820propagator approximation (SOPPA): The excitation spectra of benzene and 1821naphthalene}, 1822year = {1996}, 1823journal = {The Journal of Chemical Physics}, 1824volume = {105}, 1825number = {14}, 1826pages = {5886-5900}, 1827keywords = {BENZENE; NAPHTHALENE; ABSORPTION SPECTROSCOPY; EXCITED 1828STATES; POLARIZATION; PROPAGATOR; OSCILLATOR STRENGTHS; TRIPLETS; 1829PERTURBATION THEORY}, 1830url = {http://link.aip.org/link/?JCP/105/5886/1}, 1831doi = {10.1063/1.472430} 1832} 1833 1834 1835@Article{mjgppbthdjtjcp128, 1836 author = {M. J. G. Peach and P. Benfield and T. Helgaker and D. J. Tozer}, 1837 title = {Excitation energies in density functional theory: An evaluation and a diagnostic test}, 1838 journal = jcp, 1839 year = {2008}, 1840 volume = {128}, 1841 pages = {044118} 1842} 1843 1844@Article{mptskrarjcp121, 1845 author = {M.~Pecul and T.~Saue and K.~Ruud and A.~Rizzo}, 1846 title = {Electric field effects on the shielding constants of noble 1847gases: A four-component relativistic Hartree-Fock study}, 1848 journal = jcp, 1849 year = {2004}, 1850 volume = {121}, 1851 pages = {3051} 1852} 1853 1854@ARTICLE{tbpaehcpl246, 1855 AUTHOR = {T.~B.~Pedersen and Aa.~E.~Hansen}, 1856 TITLE = {{\it Ab initio} calculation and display of the 1857 rotatory strength tensor in the random phase approximation: 1858 Method and model studies}, 1859 JOURNAL = cpl, 1860 VOLUME = 246, 1861 YEAR = 1995, 1862 PAGES = {1-8} 1863} 1864 1865@ARTICLE{chorsp, 1866 AUTHOR = {T.~B.~Pedersen and A.~M.~J.~S{\'a}nchez~de~Mer{\'a}s 1867 and H.~Koch}, 1868 TITLE = {Polarizability and optical rotation calculated from 1869 the approximate coupled cluster singles and doubles 1870 CC2 linear response theory using Cholesky decompositions}, 1871 JOURNAL = jcp, 1872 VOLUME = 120, 1873 YEAR = 2004, 1874 PAGES = {8887} 1875} 1876 1877@Article{optphavckrcp260, 1878 author = {O.~Plashkevych and T.~Privalov and H.~{\AA}gren and 1879 V.~Carravetta and K.~Ruud}, 1880 title = {On the validity of the equivalent cores 1881 approximation for computing X-ray photoemission and 1882 photoabsorption spectral bands}, 1883 journal = cp, 1884 year = {2000}, 1885 volume = {260}, 1886 pages = {11} 1887} 1888 1889@Article{rmpnmwijqc40, 1890 author = {R.~M.~Pitzer and N.~M.~Pitzer}, 1891 title = {}, 1892 journal = ijqc, 1893 year = {1991}, 1894 volume = {40}, 1895 pages = {773} 1896} 1897 1898@Article{Pedersen:ORMVE, 1899 author = {T.~B.~Pedersen and H.~Koch and L.~Boman and 1900 {A.~M.~J.~S{\'a}nchez~de~Mer{\'a}s}}, 1901 title = {Origin invariant calculation of optical rotation without 1902 recourse to {L}ondon orbitals}, 1903 journal = cpl, 1904 year = {2004}, 1905 volume = {393}, 1906 pages = {319} 1907} 1908 1909@Article{tbphkkrjcp110, 1910 author = {T.~B.~Pedersen and H.~Koch and K.~Ruud}, 1911 title = {Coupled cluster response calculation of natural 1912 chiroptical spectra}, 1913 journal = jcp, 1914 year = {1999}, 1915 volume = {110}, 1916 pages = {2883} 1917} 1918 1919@ARTICLE{ipcpl245, 1920 AUTHOR = {I.~Panas}, 1921 TITLE = {Aspects of density functional theory in {\it{ab initio}} 1922 quantum chemistry: external correlation for free}, 1923 JOURNAL = cpl, 1924 VOLUME = 245, 1925 YEAR = 1995, 1926 PAGES = 171} 1927 1928@Article{mpkrthcpl388, 1929 author = {M.~Pecul and K.~Ruud and T.~Helgaker}, 1930 journal = cpl, 1931 year = {2004}, 1932 volume = {388}, 1933 pages = {110} 1934} 1935 1936@ARTICLE{cppyahbsmjfjcc17, 1937 AUTHOR = {C.~Peng and P.~Y.~Ayala and H.~B.~Schlegel and 1938 M.~J.~Frisch}, 1939 TITLE = {Using redundant internal coordinates to optimize 1940 equilibrium geometries and transition states}, 1941 JOURNAL = jcc, 1942 VOLUME = 17, 1943 YEAR = 1996, 1944 PAGES = 49} 1945 1946@ARTICLE{placzek, 1947 AUTHOR = {G.~Placzek}, 1948 JOURNAL = {Handbuch der Radiologie}, 1949 VOLUME = {6(2)}, 1950 YEAR = 1934, 1951 PAGES = 205} 1952 1953@ARTICLE{plpmp91, 1954 AUTHOR = {P.~L.~Polavarapu}, 1955 TITLE = {{\it{Ab initio}} molecular optical rotations and 1956 absolute configurations}, 1957 JOURNAL = mp, 1958 VOLUME = 91, 1959 YEAR = 1997, 1960 PAGES = 551} 1961 1962@ARTICLE{plpdkckrcpl319, 1963 AUTHOR = {P.~L.~Polavarapu and D.~K.Chakraborty and K.~Ruud}, 1964 TITLE = {Molecular optical rotations: an evaluation of 1965 semiempirical models}, 1966 JOURNAL = cpl, 1967 VOLUME = 319, 1968 YEAR = 2000, 1969 PAGES = 595} 1970 1971@ARTICLE{ppgfjcp96, 1972 AUTHOR = {P.~Pulay and G.~Fogarasi}, 1973 TITLE = {Geometry optimization in redundant internal coordinates}, 1974 JOURNAL = jcp, 1975 VOLUME = 96, 1976 YEAR = 1992, 1977 PAGES = 2856} 1978 1979@ARTICLE{Purvis82, 1980 AUTHOR = {G. D. Purvis and R. J. Bartlett}, 1981 JOURNAL = jcp, 1982 VOLUME = 76, 1983 YEAR = 1982, 1984 PAGES = 1910} 1985 1986@ARTICLE{wjpbalwjhrfsic19, 1987 AUTHOR = {W.~J.~Pietro and B.~A.~Levy and W.~J.~Hehre and 1988 R.~F.~Stewart}, 1989 JOURNAL = ic , 1990 VOLUME = 19 , 1991 YEAR = 1980 , 1992 PAGES = 2225 } 1993 1994@ARTICLE{wjpwjhjcc4, 1995 AUTHOR = {W.~J.~Pietro and W.~J.~Hehre}, 1996 JOURNAL = jcc , 1997 VOLUME = 4 , 1998 YEAR = 1983 , 1999 PAGES = 241 } 2000 2001@ARTICLE{wjpmmfwjhdjdjapjsbjacs104, 2002 AUTHOR = {W.~J.~Pietro and M.~M.~Francl and W.~J.~Hehre and 2003 D.~J.~Defrees and J.~A.~Pople and J.~S.~Binkley}, 2004 JOURNAL = jacs , 2005 VOLUME = 104 , 2006 YEAR = 1982 , 2007 PAGES = 5039 } 2008 2009@ARTICLE{kapthdjcp117, 2010 AUTHOR = {K.~A.~Peterson and T.~H.~{\mbox Dunning Jr.}}, 2011 JOURNAL = jcp , 2012 VOLUME = 117 , 2013 YEAR = 2002 , 2014 PAGES = 10548 } 2015 2016@ARTICLE{kpbdpowbortca90, 2017 author = {K.~Pierloot and B.~Dumez and P.~O.~Widmark and B.~O.~Roos}, 2018 journal = tca , 2019 year = 1995 , 2020 volume = 90 , 2021 pages = 87 } 2022 2023@ARTICLE{pfpgaaspasjcp115, 2024 AUTHOR = {P.~F.~Provasi and G.~A.~Aucar and S.~P.~A.~Sauer}, 2025 JOURNAL = jcp , 2026 VOLUME = 115 , 2027 YEAR = 2001 , 2028 PAGES = 1324 } 2029 2030% 2031% ***** 2032% * Q * 2033% ***** 2034% 2035 2036% 2037% ***** 2038% * R * 2039% ***** 2040% 2041@ARTICLE{Raghavachari89, 2042 AUTHOR = {K. Raghavachari and G. W. Trucks and J. A. Pople 2043 and M. Head-Gordon}, 2044 TITLE = {A 5th-order perturbation comparison of electron 2045 correlation theories}, 2046 JOURNAL = cpl, 2047 YEAR = 1989, 2048 VOLUME = 157, 2049 PAGES = 479} 2050 2051@ARTICLE{wtrrrmp37, 2052 AUTHOR = {W.~T.~Raynes and R.~Ratcliffe}, 2053 JOURNAL = mp, 2054 VOLUME = 37, 2055 YEAR = 1979, 2056 PAGES = 571} 2057 2058@ARTICLE{arthkrabmjpjjcp102, 2059 AUTHOR = {A.~Rizzo and T.~Helgaker and K.~Ruud and A.~Barszczewicz 2060 and M.~Jaszu\'{n}ski and P.~J{\o}rgensen}, 2061 TITLE = {Electric field dependence of magnetic properties: 2062 {M}ulticonfigurational self-consistent field 2063 calculations of hypermagnetizabilities and shielding 2064 polarizabilities}, 2065 JOURNAL = jcp, 2066 VOLUME = 102, 2067 YEAR = 1995, 2068 PAGES = 8953} 2069 2070@article{Rizzo:TPACD, 2071 author = {Antonio~Rizzo and Branislav~Jans\'ik and Thomas~\mbox{Bondo 2072Pedersen} and Hans~{\AA}gren}, 2073 title = {Origin independent approaches to the calculation of two-photon 2074circular dichroism.}, 2075 journal = "J. Chem. Phys.", 2076 volume = 125, 2077 pages = "064113", 2078 year = 2006} 2079 2080@ARTICLE{VRML, 2081 AUTHOR = {A.~J.~Robinson}, 2082 TITLE = {VRML, chemistry and the web -- a new reality}, 2083 JOURNAL = cdan, 2084 VOLUME = 10, 2085 YEAR = 1995, 2086 PAGES = 50} 2087 2088@ARTICLE{jrtsvmjcp58, 2089 AUTHOR = {J.~Rose and T.~Shibuya and V.~McKoy}, 2090 JOURNAL = jcp, 2091 VOLUME = 58, 2092 YEAR = 1973, 2093 PAGES = 74} 2094 2095@ARTICLE{krthklbpjhjajjcp99, 2096 AUTHOR = {K.~Ruud and T.~Helgaker and K.~L.~Bak and 2097 P.~J{\o}rgensen and H.~J.~Aa.~Jensen}, 2098 TITLE = {{H}artree--{F}ock limit magnetizabilities from {L}ondon 2099 orbitals}, 2100 JOURNAL = jcp, 2101 VOLUME = 99, 2102 YEAR = 1993, 2103 PAGES = 3847} 2104 2105@ARTICLE{krthpjklbcpl223, 2106 AUTHOR = {K.~Ruud and T.~Helgaker and P.~J{\o}rgensen and 2107 K.~L.~Bak}, 2108 TITLE = {Theoretical calculations of the magnetizability of some 2109 small fluorine-containing molecules using {L}ondon 2110 atomic orbitals}, 2111 JOURNAL = cpl, 2112 VOLUME = 223, 2113 YEAR = 1994, 2114 PAGES = 12} 2115 2116@ARTICLE{krthklbpjcpl226, 2117 AUTHOR = {K.~Ruud and T.~Helgaker and P.~J{\o}rgensen and 2118 K.~L.~Bak}, 2119 TITLE = {An {\it{ab initio}} Nuclear Magnetic Resonance spectrum 2120 of vinyllithium}, 2121 JOURNAL = cpl, 2122 VOLUME = 226, 2123 YEAR = 1994, 2124 PAGES = 1} 2125 2126@ARTICLE{krthrkpjklbhjajjcp100, 2127 AUTHOR = {K.~Ruud and T.~Helgaker and R.~Kobayashi and 2128 P.~J{\o}rgensen and K.~L.~Bak and H.~J.~Aa.~Jensen}, 2129 TITLE = {Multiconfigurational Self Consistent Field ({MCSCF}) 2130 calculations of nuclear shieldings using {L}ondon atomic 2131 orbitals}, 2132 JOURNAL = jcp, 2133 VOLUME = 100, 2134 YEAR = 1994, 2135 PAGES = 8178} 2136 2137@ARTICLE{krhsthklbpjjacs116, 2138 AUTHOR = {K.~Ruud and H.~Skaane and T.~Helgaker and K.~L.~Bak and 2139 P.~J{\o}rgensen}, 2140 TITLE = {Magnetizability of hydrocarbons}, 2141 JOURNAL = jacs, 2142 VOLUME = 116, 2143 YEAR = 1994, 2144 PAGES = 10135} 2145 2146@ARTICLE{krthklbpjjocp195, 2147 AUTHOR = {K.~Ruud and T.~Helgaker and K.~L.~Bak and 2148 P.~J{\o}rgensen and J.~Olsen}, 2149 TITLE = {Accurate magnetizabilities of the isoelectronic series 2150 {BeH$^{-}$}, {BH} and {CH$^{+}$}. The {MCSCF-GIAO} 2151 approach}, 2152 JOURNAL = cp, 2153 VOLUME = 195, 2154 YEAR = 1995, 2155 PAGES = 157} 2156 2157@ARTICLE{krthjopjklbcpl235, 2158 AUTHOR = {K.~Ruud and T.~Helgaker and J.~Olsen and P.~J{\o}rgensen 2159 and K.~L.~Bak}, 2160 TITLE = {A numerically stable orbital connection for the 2161 calculation of analytical {H}essians using perturbation 2162 dependent basis sets}, 2163 JOURNAL = cpl, 2164 VOLUME = 235, 2165 YEAR = 1995, 2166 PAGES = 47} 2167 2168@ARTICLE{krthcpl264, 2169 AUTHOR = {K.~Ruud and T.~Helgaker}, 2170 TITLE = {The magnetizability, rotational g tensor, and quadrupole 2171 moment of {PF$_{3}$} revisited}, 2172 JOURNAL = cpl, 2173 VOLUME = 264, 2174 YEAR = 1997, 2175 PAGES = 17} 2176 2177@ARTICLE{krdjpnhatshjajpdthjcp108, 2178 AUTHOR = {K.~Ruud and D.~Jonsson and P.~Norman and H.~{\AA}gren 2179 and T.~Saue and H.~J.~Aa.~Jensen and P.~Dahle and 2180 T.~Helgaker}, 2181 TITLE = {Generalized integral-screening for efficient 2182 calculations of nonlinear optical properties of 2183 large molecules}, 2184 JOURNAL = jcp, 2185 VOLUME = 108, 2186 YEAR = 1998, 2187 PAGES = 7973} 2188 2189@ARTICLE{krtheujms393, 2190 AUTHOR = {K.~Ruud and T.~Helgaker and E.~Uggerud}, 2191 KEY = {Mechanisms, energetics and dynamics of a key reaction 2192 sequence during the decomposition of nitromethane: HNO + 2193 HNO -> N2O + H2O}, 2194 JOURNAL = {J.~Mol.~Struct. (THEOCHEM)}, 2195 VOLUME = 393 , 2196 YEAR = 1997 , 2197 PAGES = 59 } 2198 2199@ARTICLE{krpoaprtjcp112, 2200 AUTHOR = {K.~Ruud and {\mbox{P.-O.}}~{\AA}strand and P.~R.~Taylor}, 2201 TITLE = {An efficient approach for calculating vibrational wave 2202 functions and zero-point vibrational corrections to 2203 molecular properites of polyatomic molecules}, 2204 JOURNAL = jcp, 2205 VOLUME = 112, 2206 YEAR = 2000, 2207 PAGES = 2668} 2208 2209@ARTICLE{krpoaprtjacs123, 2210 AUTHOR = {K.~Ruud and {\mbox{P.-O.}}~{\AA}strand and P.~R.~Taylor}, 2211 TITLE = {Zero-point vibrational effects on proton shieldings: 2212 Functional-group contributions from {\it{ab initio}} 2213 calculations}, 2214 JOURNAL = jacs, 2215 VOLUME = 123, 2216 YEAR = 2001, 2217 PAGES = 4826} 2218 2219@Misc{krjljv, 2220 author = {K.~Ruud and J.~Lounila and J.~Vaara}, 2221 title = {Temperature- and isotope-effects on nuclear magnetic 2222 shielding constants in polyatomic molecules}, 2223 note = {To be submitted} 2224} 2225 2226@ARTICLE{vrjapmrtlwjcp109, 2227 AUTHOR = {V.~Rassolov and J.~A.~Pople and M.~Ratner and T.~L.~Windus}, 2228 JOURNAL = jcp , 2229 VOLUME = 109 , 2230 YEAR = 1998 , 2231 PAGES = 1223 } 2232 2233% 2234% ***** 2235% * S * 2236% ***** 2237% 2238@ARTICLE{spascpl260, 2239 AUTHOR = {S.~P.~A.~Sauer}, 2240 TITLE = {Theoretical estimates of the rotational g-factor, 2241 magnetizability and electric dipole moment of {GaH}}, 2242 JOURNAL = cpl, 2243 VOLUME = 260, 2244 YEAR = 1996, 2245 PAGES = 271} 2246 2247@Article{ccmswkthcpc149, 2248 author = {C.~C.~M.~Samson and W.~Klopper and T.~Helgaker}, 2249 journal = cpc, 2250 year = {2002}, 2251 volume = {149}, 2252 pages = {1} 2253} 2254 2255@ARTICLE{aschrajcp100, 2256 AUTHOR = {A.~Sch\"{a}fer and C.~Huber and R.~Ahlrichs}, 2257 KEY = {Fully optimized contracted Gaussian basis sets of 2258 triple zeta valence quality for atoms Li to Kr.}, 2259 JOURNAL = jcp , 2260 VOLUME = 100 , 2261 YEAR = 1994 , 2262 PAGES = 5829 } 2263 2264@ARTICLE{ashhrajcp97, 2265 AUTHOR = {A.~Sch\"{a}fer and H.~Horn and R.~Ahlrichs}, 2266 TITLE = {Fully optimized contracted {G}aussian basis sets for 2267 atoms {Li} to {Kr}}, 2268 JOURNAL = jcp, 2269 VOLUME = 97, 2270 YEAR = 1992, 2271 PAGES = 2571} 2272 2273@ARTICLE{Schlegel, 2274 AUTHOR = {H.~B.~Schlegel}, 2275 TITLE = {Optimization of equilibrium geometries and transition 2276 structures}, 2277 JOURNAL = jcc, 2278 VOLUME = 3, 2279 YEAR = 1982, 2280 PAGES = 214} 2281 2282@ARTICLE{hsijqc30, 2283 AUTHOR = {H.~Sellers}, 2284 JOURNAL = ijqc, 2285 VOLUME = 30, 2286 YEAR = 1986, 2287 PAGES = 433} 2288 2289@ARTICLE{tsjrvmjcp58, 2290 AUTHOR = {T.~Shibuya and J.~Rose and V.~McKoy}, 2291 JOURNAL = jcp, 2292 VOLUME = 58, 2293 YEAR = 1973, 2294 PAGES = 500} 2295 2296@ARTICLE{pemsjaahborjcp74, 2297 AUTHOR = {P.~E.~M.~Siegbahn and J.~Alml\"{o}f and A.~Heiberg 2298 and B.~O.~Roos}, 2299 TITLE = {The complete active space {SCF} ({CASSCF}) method in a 2300 {N}ewton-{R}aphson formulation with application to the 2301 {HNO} molecule}, 2302 JOURNAL = jcp, 2303 VOLUME = 74, 2304 YEAR = 1981, 2305 PAGES = 2384} 2306 2307@ARTICLE{jsdhszna46, 2308 AUTHOR = {J.~Spiekermann and D.~H.~Sutter}, 2309 TITLE = {Molecular g-Values, Magnetic Susceptibility 2310 Anisotropies, Second Moments of the Electronic Charge 2311 Distribution , Molecular Electric Quadrupole Moment, 2312 and {$^{14}$N} Nuclear Quadrupole Coupling of 2313 Nitroethylene, {CH$_{2}$CHNO$_{2}$}}, 2314 JOURNAL = {Z.~Naturforsch. {\bf A}}, 2315 VOLUME = 46, 2316 YEAR = 1991, 2317 PAGES = 715} 2318 2319@ARTICLE{rsgmtjdwrjbjcp106, 2320 AUTHOR = {R.~Steckler and G.~M.~Thurman and J.~D.~Watts and 2321 R.~J.~Bartlett}, 2322 TITLE = {{\it{Ab initio}} direct dynamics study of {OH + HCL 2323 $\rightarrow$ Cl + H$_{2}$O}}, 2324 JOURNAL = jcp, 2325 VOLUME = 106, 2326 YEAR = 1997, 2327 PAGES = 3926} 2328 2329@ARTICLE{ajstca79, 2330 AUTHOR = {A.~J.~Sadlej}, 2331 JOURNAL = tca , 2332 VOLUME = 79 , 2333 YEAR = 1991 , 2334 PAGES = 123 } 2335 2336@ARTICLE{ajstca81, 2337 AUTHOR = {A.~J.~Sadlej}, 2338 JOURNAL = tca , 2339 VOLUME = 81 , 2340 YEAR = 1992 , 2341 PAGES = 45 } 2342 2343@ARTICLE{ajstca81-2, 2344 AUTHOR = {A.~J.~Sadlej}, 2345 JOURNAL = tca , 2346 VOLUME = 81 , 2347 YEAR = 1992 , 2348 PAGES = 339 } 2349 2350@ARTICLE{ajsmujmst234, 2351 AUTHOR = {A.~J.~Sadlej and M.~Urban}, 2352 JOURNAL = jmstheo , 2353 VOLUME = 234 , 2354 YEAR = 1991 , 2355 PAGES = 147 } 2356 2357@ARTICLE{mswkjcp76, 2358 AUTHOR = {M.~Schindler and W.~Kutzelnigg}, 2359 JOURNAL = jcp , 2360 VOLUME = 76 , 2361 YEAR = 1982 , 2362 PAGES = 1919 } 2363 2364% 2365% ***** 2366% * T * 2367% ***** 2368% 2369@ARTICLE{prttca69, 2370 AUTHOR = {P.~R.~Taylor}, 2371 TITLE = {Symmetry-adapted integral derivatives}, 2372 JOURNAL = tca, 2373 VOLUME = 69, 2374 YEAR = 1986, 2375 PAGES = 447} 2376 2377@Article{ytttsytykhjcp120, 2378 author = {Y.~Tawada and T.~Tsuneda and S.~Yanagisawa and T.~Yanai and K.~Hirao}, 2379 journal = jcp, 2380 year = {2004}, 2381 volume = {120}, 2382 pages = {8425} 2383} 2384 2385@ARTICLE{htshjcc1, 2386 AUTHOR = {H.~Tatewaki and S.~Huzinaga}, 2387 JOURNAL = jcc , 2388 VOLUME = 1 , 2389 YEAR = 1980 , 2390 PAGES = 205 } 2391 2392% 2393% ***** 2394% * U * 2395% ***** 2396% 2397 2398% 2399% ***** 2400% * V * 2401% ***** 2402% 2403@ARTICLE{ovhapjhjajthjojcp96, 2404 AUTHOR = {O.~Vahtras and H.~{\AA}gren and P.~J{\o}rgensen and 2405 H.~J.~Aa.~Jensen and T.~Helgaker and J.~Olsen}, 2406 TITLE = {Spin-orbit coupling constants in a multiconfigurational 2407 linear response approach}, 2408 JOURNAL = jcp, 2409 VOLUME = 96, 2410 YEAR = 1992, 2411 PAGES = 2118} 2412 2413@Article{jvkrovjcc20, 2414 author = {J.~Vaara and K.~Ruud and O.~Vahtras}, 2415 journal = jcc, 2416 year = {1999}, 2417 title = {Correlated Response Calculations of the Spin-Orbit 2418 Interaction Contribution to Nuclear Spin-Spin 2419 Couplings}, 2420 volume = {20}, 2421 pages = {1314} 2422} 2423 2424@Article{jvkrovjcp111, 2425 author = {J.~Vaara and K.~Ruud and O.~Vahtras}, 2426 journal = jcp, 2427 year = {1999}, 2428 title = {Second- and third-order spin-orbit contributions to 2429 nuclear shielding tensors}, 2430 volume = {111}, 2431 pages = {2900} 2432} 2433 2434@ARTICLE{ovhapjhjajsbpthjcp96, 2435 AUTHOR = {O.~Vahtras and H.~{\AA}gren and P.~J{\o}rgensen and 2436 H.~J.~Aa.~Jensen and S.~B.~Padkj{\ae}r and T.~Helgaker}, 2437 TITLE = {Indirect nuclear spin-spin coupling constants from 2438 multiconfigurational linear response theory}, 2439 JOURNAL = jcp, 2440 VOLUME = 96, 2441 YEAR = 1992, 2442 PAGES = 6120} 2443 2444@ARTICLE{ovhapjhjajthjojcp97, 2445 AUTHOR = {O.~Vahtras and H.~{\AA}gren and P.~J{\o}rgensen and 2446 H.~J.~Aa.~Jensen and T.~Helgaker and J.~Olsen}, 2447 TITLE = {Multiconfigurational quadratic response functions for 2448 singlet and triplet perturbations: the phosphoresence 2449 lifetime of formaldehyde}, 2450 JOURNAL = jcp, 2451 VOLUME = 97, 2452 YEAR = 1992, 2453 PAGES = 9178} 2454 2455@ARTICLE{ovhahjajjcc15, 2456 AUTHOR = {O.~Vahtras and H.~{\AA}gren and H.~J.~Aa.~Jensen}, 2457 TITLE = {Direct One-Index Transformations in 2458 Multiconfiguration Response Calculations}, 2459 JOURNAL = jcc, 2460 VOLUME = 15, 2461 YEAR = 1994, 2462 PAGES = 573} 2463 2464% 2465% ***** 2466% * W * 2467% ***** 2468% 2469@ARTICLE{powpambortca77, 2470 AUTHOR = {{\mbox{P.-O}}.~Widmark and 2471 {\mbox{P.-{\AA}}}.~Malmqvist and B.~O.~Roos}, 2472 TITLE = {Density matrix averaged atomic natural orbital ({ANO}) 2473 basis sets for correlated molecular wave functions}, 2474 JOURNAL = tca, 2475 VOLUME = 77, 2476 YEAR = 1990, 2477 PAGES = 291} 2478 2479@ARTICLE{powbjpbortca79, 2480 AUTHOR = {{\mbox{P.-O}}.~Widmark and B.~J.~Persson and B.~O.~Roos}, 2481 TITLE = {}, 2482 JOURNAL = tca, 2483 VOLUME = 79, 2484 YEAR = 1991, 2485 PAGES = 419} 2486 2487@ARTICLE{kwjfhppjacs112, 2488 AUTHOR = {K.~Wolinski and J.~F.~Hinton and P.~Pulay}, 2489 TITLE = {Efficient Implementation of the Gauge-Independent Atomic 2490 Orbital Method for {NMR} Chemical Shift Calculations}, 2491 JOURNAL = jacs, 2492 VOLUME = 112, 2493 YEAR = 1990, 2494 PAGES = 8251} 2495 2496@ARTICLE{dewthdjcp98, 2497 AUTHOR = {D.~E.~Woon and T.~H.~{\mbox{Dunning Jr.}}}, 2498 TITLE = {{G}aussian basis sets for use in correlated molecular 2499 calculations. {III.} {T}he atoms aluminium through argon}, 2500 JOURNAL = jcp, 2501 VOLUME = 98, 2502 YEAR = 1993, 2503 PAGES = 1358} 2504 2505@ARTICLE{dewthdjcp100, 2506 AUTHOR = {D.~E.~Woon and T.~H.~{\mbox{Dunning Jr.}}}, 2507 TITLE = {{G}aussian basis sets for use in correlated molecular 2508 calculations. {IV.} {C}alculation of static electrical 2509 response properties}, 2510 JOURNAL = jcp, 2511 VOLUME = 100, 2512 YEAR = 1994, 2513 PAGES = 2975} 2514 2515@ARTICLE{dewthdjcp103, 2516 AUTHOR = {D.~E.~Woon and T.~H.~{\mbox Dunning Jr.}}, 2517 JOURNAL = jcp , 2518 VOLUME = 103 , 2519 YEAR = 1995 , 2520 PAGES = 4572 } 2521 2522@Article{akwdewkapthdjcp110, 2523 author = {A.~K.~Wilson and D.~E.~Woon and K.~A.~Peterson 2524 and T.~H.~{\mbox Dunning Jr.}}, 2525 journal = jcp , 2526 year = 1999 , 2527 volume = 110 , 2528 pages = 7667 } 2529 2530@Article{akwtvmthdjsm388, 2531 author = {A.~K.~Wilson and T.~{\mbox van Mourik} and 2532 T.~H.~{\mbox Dunning Jr.}}, 2533 journal = jmstheo , 2534 year = 1997 , 2535 volume = 388 , 2536 pages = 339 } 2537 2538@ARTICLE{ajhwjcp52, 2539 AUTHOR = {A.~J.~H.~Wachters}, 2540 JOURNAL = jcp , 2541 VOLUME = 52 , 2542 YEAR = 1970 , 2543 PAGES = 1033 } 2544 2545@TECHREPORT{wachterintern1969, 2546 AUTHOR = {A.~J.~H.~Wachters}, 2547 TITLE = "RJ584" , 2548 INSTITUTION = "IBM Technical Report" , 2549 YEAR = 1971 } 2550 2551% 2552% ***** 2553% * X * 2554% ***** 2555% 2556 2557% 2558% ***** 2559% * Y * 2560% ***** 2561% 2562 2563@Article{tydptnchcpl393, 2564 author = {T.~Yanai and D.~P.~Tew and N.~C.~handy}, 2565 journal = cpl, 2566 year = {2004}, 2567 volume = {393}, 2568 pages = {51} 2569} 2570 2571% 2572% ***** 2573% * Z * 2574% ***** 2575% 2576 2577@Article{gzwhjpca108, 2578 author = {G.~Zuber and W.~Hug}, 2579 journal = jpca, 2580 year = {2004}, 2581 volume = {108}, 2582 pages = {2108} 2583} 2584 2585% 2586% ******* 2587% * ��� * 2588% ******* 2589% 2590@ARTICLE{haovhkpjthjcp98, 2591 AUTHOR = {H.~{\AA}gren and O.~Vahtras and H.~Koch and 2592 P.~J{\o}rgensen and T.~Helgaker}, 2593 TITLE = {Direct atomic orbital based self-consistent-field 2594 calculations of nonlinear molecular properties - 2595 Application to the frequency-dependent 2596 hyperpolarizability of para-nitroaniline}, 2597 JOURNAL = jcp, 2598 VOLUME = 98, 2599 YEAR = 1993, 2600 PAGES = 6417} 2601 2602@ARTICLE{haovbmaqc27, 2603 AUTHOR = {H.~{\AA}gren and O.~Vahtras and B.~Minaev}, 2604 TITLE = {Response theory and calculations of spin-orbit coupling 2605 phenomena in molecules}, 2606 JOURNAL = aqc, 2607 VOLUME = 27, 2608 PAGES = 71, 2609 YEAR = 1996} 2610 2611@ARTICLE{poakvmkrthjpc100, 2612 AUTHOR = {{\mbox{P.-O.}}~{\AA}strand and K.~V.~Mikkelsen and 2613 K.~Ruud and T.~Helgaker}, 2614 TITLE = {Magnetizabilities and nuclear shielding constants of 2615 the fluoromethanes in gas phase and solution}, 2616 JOURNAL = jpc, 2617 VOLUME = 100, 2618 YEAR = 1996, 2619 PAGES = 19771} 2620 2621@ARTICLE{poakrkvmthjpca102, 2622 AUTHOR = {{\mbox{P.-O.}}~{\AA}strand and K.~Ruud and 2623 K.~V.~Mikkelsen and T.~Helgaker}, 2624 TITLE = {Atomic charges of the water molecule and the water 2625 dimer}, 2626 JOURNAL = jpca, 2627 VOLUME = 102, 2628 YEAR = 1998, 2629 PAGES = 7686} 2630 2631@ARTICLE{poakrprtjcp112, 2632 AUTHOR = {{\mbox{P.-O.}}~{\AA}strand and K.~Ruud and P.~R.~Taylor}, 2633 TITLE = {Calculation of the vibrational wave function of 2634 polyatomic molecules}, 2635 JOURNAL = jcp, 2636 VOLUME = 112, 2637 YEAR = 2000, 2638 PAGES = 2655} 2639 2640@ARTICLE{nevpt1, 2641 AUTHOR = {C.~Angeli and R.~Cimiraglia and S.~Evangelisti 2642 and T.~Leininger and J.~P.~Malrieu}, 2643 TITLE = {Introduction of n--electron valence states for 2644 multireference perturbation theory}, 2645 JOURNAL = jcp, 2646 VOLUME = 114, 2647 YEAR = 2001, 2648 PAGES = 10252} 2649 2650@ARTICLE{nevpt2, 2651 AUTHOR = {C.~Angeli and R.~Cimiraglia and J.~P.~Malrieu}, 2652 TITLE = {n--electron valence state perturbation theory: a fast 2653 implementation of the strongly contracted variant}, 2654 JOURNAL = cpl, 2655 VOLUME = 350, 2656 YEAR = 2001, 2657 PAGES = 297} 2658 2659@ARTICLE{nevpt3, 2660 AUTHOR = {C.~Angeli and R.~Cimiraglia and J.~P.~Malrieu}, 2661 TITLE = {n--electron valence state perturbation theory: a 2662 spinless formulation and an efficient implementation 2663 of the strongly contracted and of the partially 2664 contracted variants}, 2665 JOURNAL = jcp, 2666 VOLUME = 117, 2667 YEAR = 2002, 2668 PAGES = 9138} 2669 2670@Unpublished{nevpt4, 2671 author = {C.~Angeli and S.~Borini and R.~Cimiraglia}, 2672 title = {An application of second-order n-electron valence state perturbation 2673 theory (NEVPT2) to the calculation of excited states}, 2674 journal = tcan, 2675 volume = 111, 2676 year = 2004, 2677 pages = {352--357} 2678} 2679 2680@ARTICLE{paololazz1, 2681 AUTHOR = {P.~Lazzeretti and M.~Malagoli and R.~Zanasi}, 2682 TITLE = {Computational approach to molecular magnetic properties by continuous 2683 transformation of the origin of the current density}, 2684 JOURNAL = cpl, 2685 VOLUME = 220, 2686 YEAR = 1994, 2687 PAGES = 299} 2688 2689@ARTICLE{paololazz2, 2690 AUTHOR = {P.~Lazzeretti}, 2691 TITLE = {Ring Currents}, 2692 JOURNAL = {Prog.~Nuc.~Magn.~Prop.~Spectr}, 2693 VOLUME = 36, 2694 YEAR = 2000, 2695 PAGES = {1--88}} 2696 2697@ARTICLE{ctocd, 2698 AUTHOR = {A.~Ligabue and S.~P.~A.~Sauer and P.~Lazzeretti}, 2699 TITLE = {Correlated and Gauge Inveariant Calculations of Nuclear Magnetic 2700 Shieldings Constants Using the {CTOCD-DZ} approach}, 2701 JOURNAL = jcp, 2702 VOLUME = 118, 2703 YEAR = 2003, 2704 PAGES = {6830--6845}} 2705 2706@ARTICLE{soppaccsd, 2707 AUTHOR = {S.~P.~A.~Sauer}, 2708 TITLE = {Second Order Polarization Propagator Approximation with Coupled Cluster 2709 Singles and Doubles Amplitudes - {SOPPA(CCSD)}: The Polarizability and 2710 Hyperpolarizability of {Li$^-$}}, 2711 JOURNAL = jpbamp, 2712 VOLUME = 30, 2713 YEAR = 1997, 2714 PAGES = {3773--3780}} 2715 2716@ARTICLE{numder, 2717 AUTHOR = {T.~A.~Ruden and P.~R.~Taylor and T. Helgaker}, 2718 TITLE = {Automated calculation of fundamental frequencies: application to {AlH$_3$} using the {CCSD(T)} method}, 2719 JOURNAL = jcp, 2720 VOLUME = 119, 2721 YEAR = 2003, 2722 PAGES = {1951--1960}} 2723 2724@ARTICLE{trarot, 2725 AUTHOR = {T. Helgaker}, 2726 TITLE = {Translational and rotational symmetries of molecular geometrical derivatives}, 2727 JOURNAL = {Acta Chem. Scand.}, 2728 VOLUME = "A42", 2729 YEAR = 1988, 2730 PAGES = {515--518}} 2731 2732@Article{pmpljvkrjcp119, 2733 author = {P.~Manninen and P.~Lantto and J.~Vaara and K.~Ruud}, 2734 journal = jcp, 2735 year = 2003, 2736 title = {Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors}, 2737 volume = 119, 2738 pages = 2623 } 2739 2740@InBook{tarkr, 2741 author = {T.~A.~Ruden and K.~Ruud}, 2742 title = {Quantum Chemical Calculation of NMR and EPR Parameters}, 2743 chapter = {Ro-vibrational corrections to NMR parameters}, 2744 publisher = {Wiley}, 2745 year = {2004}, 2746 address = {Weinheim}, 2747 pages = {153} 2748} 2749 2750 2751 2752@Article{hskrpoajcp120, 2753 author = {H.~Solheim and K.~Ruud and P.-O.~{\AA}strand}, 2754 journal = jcp, 2755 year = {2004}, 2756 volume = {120}, 2757 pages = {10368} 2758} 2759 2760% ---- 1858 ---- 2761@article{spas097, 2762 AUTHOR ="H.~Kj{\ae}r and S.~P.~A.~Sauer and J.~Kongsted", 2763 TITLE ="{Benchmarking NMR indirect nuclear spin-spin 2764coupling constants: SOPPA, SOPPA(CC2) and SOPPA(CCSD) 2765versus CCSD}", 2766 JOURNAL = jcp, 2767 VOLUME ="133", 2768 PAGES ="144106", 2769 YEAR ="2010"} 2770 2771% ---- 1668 ---- 2772@article{spas058, 2773 AUTHOR ="Barone, V. and Provasi, P. F. and Peralta, 2774J. E. and Snyder, J. P. and Sauer, S. P. A. and Contreras, 2775R. H.", 2776 TITLE ="{Substituent Effects on Scalar 2777$^2$J($^{19}$F, $^{19}$F) and $^3$J($^{19}$F, $^{19}$F) NMR 2778Couplings: A Comparison of SOPPA and DFT Methods}", 2779 JOURNAL ="J. Phys. Chem. A", 2780 VOLUME ="107", 2781 PAGES ="4748-4754", 2782 YEAR ="2003"} 2783% ---- 1852 ---- 2784@article{spas091, 2785 AUTHOR ="Rusakov, Y. Yu. and Krivdin, L. B. and 2786Sauer, S. P. A. and Levanova, E. P. and Levkovskaya, G. 2787G.", 2788 TITLE ="{Structural trends of $^{77}$Se-$^1$H 2789spin-spin coupling constants and conformational behavior of 27902-substituted selenophenes}", 2791 JOURNAL ="Magn. Reson. Chem.", 2792 VOLUME ="48", 2793 PAGES ="633-637", 2794 YEAR ="2010"} 2795@article{spas096, 2796 AUTHOR ="Provasi, P. F. and Sauer, S. P. A.", 2797 TITLE ="{Optimized basis sets for the calculation of 2798indirect nuclear spin-spin coupling constants involving the 2799atoms B, Al, Si, P, and Cl}", 2800 JOURNAL ="J. Chem. Phys.", 2801 VOLUME ="133", 2802 PAGES ="54308", 2803 YEAR ="2010"} 2804 2805% ---- 1766 ---- 2806@article{nmr06-jctc2-1360, 2807 AUTHOR ="Jensen, F.", 2808 TITLE ="{The Basis Set Convergence of Spin-Spin 2809Coupling Constants Calculated by Density Functional 2810Methods}", 2811 JOURNAL ="J. Chem. Theory Comput.", 2812 VOLUME ="2", 2813 PAGES ="1360-1369", 2814 YEAR ="2006"} 2815 2816@article{nmr08-jcp129-064111, 2817 AUTHOR ="Benedikt, U. and Auer, A. A. and Jensen, F.", 2818 TITLE ="{Optimization of augmentation functions for 2819correlated calculations of spin-spin coupling constants and 2820related properties}", 2821 JOURNAL ="J. Chem. Phys.", 2822 VOLUME ="129", 2823 PAGES ="64111", 2824 YEAR ="2008"} 2825 2826@article{bs10-tca126-371, 2827 AUTHOR ="Jensen, F.", 2828 TITLE ="{The optimum contraction of basis sets for 2829calculating spin-spin coupling constants}", 2830 JOURNAL ="Theo. Chem. Acc.", 2831 VOLUME ="126", 2832 PAGES ="371-382", 2833 YEAR ="2010"} 2834 2835@article{bs08-jctc4-719, 2836 AUTHOR ="Jensen, F.", 2837 TITLE ="{Basis set convergence of nuclear magnetic 2838shielding constants calculated by density functional 2839methods}", 2840 JOURNAL ="J. Chem. Theory Comput.", 2841 VOLUME ="4", 2842 PAGES ="719-727", 2843 YEAR ="2008"} 2844% ---- 1554 ---- 2845@article{spas037, 2846 AUTHOR ="Bak, K. L. and Koch, H. and Oddershede, J. 2847and Christiansen, O. and Sauer, S. P. A.", 2848 TITLE ="{Atomic integral driven second order 2849polarization propagator calculations of the excitation 2850spectra of naphthalene and anthracene}", 2851 JOURNAL ="J. Chem. Phys.", 2852 VOLUME ="112", 2853 PAGES ="4173-4185", 2854 YEAR ="2000"} 2855% ---- 1835 ---- 2856@article{spas089, 2857 AUTHOR ="Falden, H. H. and Falster-Hansen, K. R. and 2858Bak, K. L. and Rettrup, S. and Sauer, S. P. A.", 2859 TITLE ="{Benchmarking second order methods for the 2860calculation of vertical electronic excitation energies: 2861Valence and Rydberg states in polycyclic aromatic 2862hydrocarbons}", 2863 JOURNAL ="J. Phys. Chem. A", 2864 VOLUME ="113", 2865 PAGES ="11995-12012", 2866 YEAR ="2009"} 2867% ---- 1478 ---- 2868@article{spas025, 2869 AUTHOR ="Christiansen, O. and Bak, K. L. and Koch, H. 2870and Sauer, S. P. A.", 2871 TITLE ="{A Second-order doubles correction to 2872excitation energies in the random phase approximation}", 2873 JOURNAL ="Chem. Phys. Lett.", 2874 VOLUME ="284", 2875 PAGES ="47-62", 2876 YEAR ="1998"} 2877% ---- 167 ---- 2878@article{rv66ha, 2879 AUTHOR ="Herman, R. M. and Asgharian, A.", 2880 TITLE ="{Theory of Energy Shifts Associated with 2881Deviations from Born-Oppenheimer Behavior in 2882$^1\Sigma$-State Diatomic Molecules}", 2883 JOURNAL ="J. Mol. Spectrosc.", 2884 VOLUME ="19", 2885 PAGES ="305-324", 2886 YEAR ="1966"} 2887% ---- 1456 ---- 2888@article{jfo98ho, 2889 AUTHOR ="Herman, R. M. and Ogilvie, J. F.", 2890 TITLE ="{An effective Hamiltonian to treat adiabatic 2891and nonadiabatic effects in the rotational and vibrational 2892spectra of diatomic molecules}", 2893 JOURNAL ="Adv. Chem. Phys.", 2894 VOLUME ="103", 2895 PAGES ="187-215", 2896 YEAR ="1998"} 2897% ---- 1750 ---- 2898@article{spas063, 2899 AUTHOR ="Bak, K. L. and Sauer, S. P. A. and 2900Oddershede, J. and Ogilvie, J. F.", 2901 TITLE ="{The vibrational g factor of dihydrogen from 2902theoretical calculation and analysis of 2903vibration-rotational spectra}", 2904 JOURNAL ="Phys. Chem. Chem. Phys.", 2905 VOLUME ="7", 2906 PAGES ="1747-1758", 2907 YEAR ="2005"} 2908% ---- 1830 ---- 2909@article{spas084, 2910 AUTHOR ="Kj{\ae}r, H. and Sauer, S. P. A.", 2911 TITLE ="{On the Relation between the Non-adiabatic 2912Vibrational Reduced Mass and the Electric Dipole Moment 2913Gradient of a Diatomic Molecule}", 2914 JOURNAL ="Theo. Chem. Acc.", 2915 VOLUME ="122", 2916 PAGES ="137-143", 2917 YEAR ="2009"} 2918% ---- 1789 ---- 2919@article{spas073, 2920 AUTHOR ="Ligabue, A. and Sauer, S. P. A. and 2921Lazzeretti, P.", 2922 TITLE ="{Gauge invariant calculations of nuclear 2923magnetic shielding constants using the continuous 2924transformation of the origin of the current density 2925approach. II. Density functional and coupled cluster 2926theory}", 2927 JOURNAL ="J. Chem. Phys.", 2928 VOLUME ="126", 2929 PAGES ="154111", 2930 YEAR ="2007"} 2931% ---- 1813 ---- 2932@article{spas079, 2933 AUTHOR ="Sauer, S. P. A. and Provasi, P. F.", 2934 TITLE ="The Anomalous Deuterium Isotope Effect in 2935the NMR spectrum of Methane: An Analysis in Localized 2936Molecular Orbitals", 2937 JOURNAL ="ChemPhysChem", 2938 VOLUME ="9", 2939 PAGES ="1259-1261", 2940 YEAR ="2008"} 2941% ---- 1832 ---- 2942@article{spas086, 2943 AUTHOR ="Provasi, P. F. and Sauer, S. P. A.", 2944 TITLE ="Analysis of Isotope Effects in NMR One-bond 2945Indirect Nuclear Spin-spin Coupling Constants in Terms of 2946Localized Molecular Orbitals", 2947 JOURNAL ="Phys. Chem. Chem. Phys.", 2948 VOLUME ="11", 2949 PAGES ="3987-3995", 2950 YEAR ="2009"} 2951 2952@ARTICLE{kauczor:2011, 2953 AUTHOR = "Kauczor, J. and J{\o}rgensen, P. and Norman, P.", 2954 TITLE = "{On the Efficiency of Algorithms for Solving Hartree-Fock and 2955 Kohn-Sham Response Equations}", 2956 YEAR = "2011", 2957 JOURNAL = "J. Chem. Theory Comput.", 2958 VOLUME = "7", 2959 PAGES = "1610-1630"} 2960 2961@ARTICLE{ziolkowski2009, 2962 AUTHOR = "Zi{\'o}{\l}kowski, M. and Jansik, B. and J{\o}rgensen, P. 2963 and Olsen, J.", 2964 TITLE = "Maximum locality in occupied and virtual orbital spaces using 2965 a least-change strategy", 2966 YEAR = "2009", 2967 JOURNAL = "J. Chem. Phys.", 2968 VOLUME = "131", 2969 PAGES = "124112"} 2970 2971@ARTICLE{aquilante2006, 2972 AUTHOR = "F.~Aquilante and T.~B.~Pedersen and 2973 A.~M.~J.~S{\'a}nchez~de~Mer{\'a}s and H.~Koch", 2974 TITLE = "Fast noniterative orbital localization for large molecules", 2975 YEAR = "2006", 2976 JOURNAL = "J. Chem. Phys.", 2977 VOLUME = "125", 2978 PAGES = "174101"} 2979 2980@ARTICLE{Coriani:JCTC8, 2981 AUTHOR = {S.~Coriani and T.~Fransson and O.~Christiansen 2982 and O.~Christiansen}, 2983 TITLE = {{A}symmetric-{L}anczos-Chain-Driven Implementation of Electronic 2984Resonance Convergent {C}oupled-{C}luster Linear Response Theory}, 2985 JOURNAL = jctc, 2986 VOLUME = 8, 2987 YEAR = 2012, 2988 PAGES = 1616} 2989 2990@ARTICLE{Coriani:PRA85, 2991 AUTHOR = {S.~Coriani and O.~Christiansen and T.~Fransson and P.~Norman}, 2992 TITLE = {{C}oupled-Cluster response theory for near-edge x-ray-absorption fine structure 2993of atoms and molecules}, 2994 JOURNAL = pra, 2995 VOLUME = 85, 2996 YEAR = 2012, 2997 PAGES = 022507} 2998 2999@ARTICLE{niskanencppc13, 3000 TITLE = {Hybrid density functional-molecular mechanics calculations for core-electron binding energies of glycine in water solution}, 3001 AUTHOR = {J.~Niskanen 3002 and N.~A.~Murugan 3003 and Z.~Rinkevicius 3004 and O.~Vahtras 3005 and C.~Li 3006 and S.~Monti 3007 and V.~Carravetta 3008 and H.~{\AA}gren 3009 }, 3010 JOURNAL = pccp, 3011 VOLUME = 15, 3012 PAGES = 244, 3013 YEAR = 2013 3014 } 3015 3016@ARTICLE{luopra97, 3017 TITLE = {Title: Theory of natural circular dichroism in x-ray Raman scattering from molecules}, 3018 AUTHOR = {Y.~Luo 3019 and O.~Vahtras 3020 and F.~Gel'mukhanov 3021 and H.~{\AA}gren 3022 }, 3023 JOURNAL=pra, 3024 VOLUME=55, 3025 pages=2716, 3026 YEAR=1997 3027 } 3028 3029@ARTICLE{vahtrasjpb97, 3030 TITLE = {Natural Circular Dichroism in non-resonant x-ray emission}, 3031 AUTHOR = { 3032 O.~Vahtras 3033 and H.~{\AA}gren 3034 and V.~Carravetta 3035 }, 3036 JOURNAL= jpbamop, 3037 VOLUME=30, 3038 PAGES=1493, 3039 YEAR=1997 3040 } 3041 3042@ARTICLE{agrencpl94, 3043 TITLE = {Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters }, 3044 AUTHOR = { 3045 H.~{\AA}gren 3046 and V.~Carravetta 3047 and O.~Vahtras 3048 and L.G.M.~Pettersson 3049 }, 3050 JOURNAL=cpl, 3051 VOLUME=222, 3052 PAGES=75, 3053 YEAR=1994 3054 } 3055 3056 3057@ARTICLE{rinkeviciusjctc08, 3058 TITLE = {Degenerate Perturbation Theory for Electronic g Tensors: Leading-Order Relativistic Effects}, 3059 AUTHOR = { 3060 Z.~Rinkevicius 3061 and K.~J.~de~Almeida 3062 and C.~I.~Oprea 3063 and O.~Vahtras 3064 and H.~{\AA}gren 3065 and K.~Ruud 3066 }, 3067 JOURNAL=jctc, 3068 VOLUME=4, 3069 PAGES=1810, 3070 YEAR=2008 3071 } 3072@ARTICLE{vaara2014, 3073 TITLE = {Nuclear spin circular dichroism}, 3074 AUTHOR = { 3075 J.~Vaara 3076 and A.~Rizzo 3077 and J.~Kauczor 3078 and P.~Norman 3079 and S.~Coriani 3080 }, 3081 JOURNAL=jcp, 3082 VOLUME=140, 3083 PAGES=134103, 3084 YEAR=2014, 3085 } 3086@ARTICLE{ 3087 Coriani:CVS, 3088 AUTHOR = {S.~Coriani and H.~Koch}, 3089 TITLE = {Communication: X-ray absorption spectra and core-ionization potentials within a 3090 core-valence separated coupled cluster framework}, 3091 JOURNAL = jcp, 3092 VOLUME = {143}, 3093 PAGES = {181103}, 3094 YEAR = {2015}, 3095 } 3096 3097