1@STRING{ajc = "Austr.~J.~Chem."} 2@STRING{ijqcqcs = "Int.~J.~Quantum Chem.:Quantum Chem.~Symp."} 3@STRING{jcsdt = "J.~Chem.~Soc., Dalton Trans."} 4@STRING{znb = "Z.~Naturforsch.\ {\bf B}"} 5@STRING{zna = "Z.~Naturforsch.\ {\bf A}"} 6@STRING{jrs = "J.~Raman Spectrosc."} 7@STRING{aciee = "Angew.~Chem.~Int.~Ed.~Engl."} 8@STRING{cmr = "Conc.~Magn.~Reson."} 9@STRING{hca = "Helv.~Chim.~Acta"} 10@STRING{ic = "Inorg.~Chem."} 11@STRING{cpc = "Comp.~Phys.~Commun."} 12@STRING{jpc = "J.~Phys.~Chem."} 13@STRING{jacs = "J.~Am.~Chem.~Soc."} 14@STRING{jcp = "J.~Chem.~Phys."} 15@STRING{cpl = "Chem.~Phys.~Lett."} 16@STRING{ijqc = "Int.~J.~Quantum Chem."} 17@STRING{jcc = "J.~Comput.~Chem."} 18@STRING{tca = "Theor.~Chim.~Acta"} 19@STRING{tcan = "Theor.~Chem.~Acc."} 20@STRING{jmr = "J.~Magn.~Reson."} 21@STRING{jmra = "J.~Magn.~Reson.~{\bf A}"} 22@STRING{jpcrd = "J.~Phys.~Chem.~Ref.~Data"} 23@STRING{eic = "Education in Chemistry"} 24@STRING{jcspt2 = "J.~Chem.~Soc., Perkin Trans.\ 2"} 25@STRING{sa = "Spectrochim.~Acta {\bf A}"} 26@STRING{jpbamp = "J.~Phys.\ B: At.~Mol.~Phys."} 27@STRING{jpamg = "J.~Phys.\ A: Math.~Gen."} 28@STRING{mp = "Mol.~Phys."} 29@STRING{mric = "Magn.~Reson. in Chem."} 30@STRING{gci = "Gazzetta Chim.~Ital."} 31@STRING{cp = "Chem.~Phys."} 32@STRING{pm = "Phil.~Mag."} 33@STRING{jcics = "J.~Chem.~Inf.~Comput.~Sci."} 34@STRING{cr = "Chem.~Rev."} 35@STRING{csr = "Chem.~Soc.~Rev"} 36@STRING{jms = "J.~Mol.~Struct."} 37@STRING{cjc = "Can.~J.~Chem."} 38@STRING{jmc = "J.~Math.~Chem."} 39@STRING{pr = "Phys.~Rev."} 40@STRING{pra = "Phys.~Rev. {\bf A}"} 41@STRING{jpoc = "J.~Phys.~Org.~Chem."} 42@STRING{jcsft = "J.~Chem.~Soc.\ Faraday Trans."} 43@STRING{acs = "Acta Chem.~Scand."} 44@STRING{csj = "Chem.~Soc.~Jpn."} 45@STRING{bcsj = "Bull.~Chem.~Soc.~Jpn."} 46@STRING{jcscc = "J.~Chem.~Soc.~,Chem.~Commun."} 47@STRING{jce = "J.~Chem.~Educ."} 48@STRING{mpla = "Mod.~Phys.~Lett.\ {\bf A}"} 49@STRING{ajp = "Am.~J.~Phys."} 50@STRING{cb = "Chem.~Ber."} 51@STRING{tfs = "Trans.~Faraday Soc."} 52% 53% 54% 1992 55% 56% 57@ARTICLE{mjhjajpjarthkrcpl191, 58 AUTHOR = {M.~Jaszu\'{n}ski and H.~J.~Aa.~Jensen and P.~J{\o}rgensen 59 and A.~Rizzo and T.~Helgaker and K.~Ruud}, 60 KEY = {The magnetic hyperpolarizability anisotropy of the neon 61 atom}, 62 JOURNAL = cpl , 63 VOLUME = 191 , 64 YEAR = 1992 , 65 PAGES = 599 } 66% 67% 68% 1993 69% 70% 71@ARTICLE{mjklbpjthkrhjajcpl204, 72 AUTHOR = {M.~Jaszu\'{n}ski and K.~L.~Bak and P.~J{\o}rgensen and 73 T.~Helgaker and K.~Ruud and H.~J.~Aa.~Jensen}, 74 KEY = {Nuclear magnetic shielding tensor for the ethylenic 75 carbon atom in tetrachlorocyclopropene}, 76 JOURNAL = cpl , 77 VOLUME = 204 , 78 YEAR = 1993 , 79 PAGES = 608 } 80 81@ARTICLE{klbpjthkrhjajjcp98, 82 AUTHOR = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and K.~Ruud 83 and H.~J.~Aa.~Jensen}, 84 KEY = {Gauge-origin independent multiconfigurational 85 self-consistent-field theory for vibrational circular 86 dichroism}, 87 JOURNAL = jcp , 88 VOLUME = 98 , 89 YEAR = 1993 , 90 PAGES = 8873 } 91 92@ARTICLE{krthklbpjhjajjcp99, 93 AUTHOR = {K.~Ruud and T.~Helgaker and K.~L.~Bak and P.~J{\o}rgensen 94 and H.~J.~Aa.~Jensen}, 95 KEY = {Hartree-Fock limit magnetizabilities from London 96 orbitals}, 97 JOURNAL = jcp , 98 VOLUME = 99 , 99 YEAR = 1993 , 100 PAGES = 3847 } 101% 102% 103% 1994 104% 105% 106@ARTICLE{mjthkrklbpjcpl220, 107 AUTHOR = {M.~Jaszu\'{n}ski and T.~Helgaker and K.~Ruud and 108 K.~L.~Bak and P.~J{\o}rgensen}, 109 KEY = {MCSCF calculations of nitrogen NMR shielding 110 constants using London atomic orbitals}, 111 JOURNAL = cpl , 112 VOLUME = 220 , 113 YEAR = 1994 , 114 PAGES = 154 } 115 116@ARTICLE{mjpjarkrthcpl222, 117 AUTHOR = {M.~Jaszu\'{n}ski and P.~J{\o}rgensen and A.~Rizzo and 118 K.~Ruud and T.~Helgaker}, 119 KEY = {MCSCF calculations of Verdet constants}, 120 JOURNAL = cpl , 121 VOLUME = 222 , 122 YEAR = 1994 , 123 PAGES = 263 } 124 125@ARTICLE{klbpjthkrhjajjcp100, 126 AUTHOR = {K.~L.~Bak and P.~J{\o}rgensen and T.~Helgaker and K.~Ruud 127 and H.~J.~Aa.~Jensen}, 128 KEY = {Basis set convergence of atomic axial tensors obtained 129 from self-consistent field calculations using London 130 atomic orbitals}, 131 JOURNAL = jcp , 132 VOLUME = 100 , 133 YEAR = 1994 , 134 PAGES = 6620 } 135 136@ARTICLE{krthrkpjklbhjajjcp100, 137 AUTHOR = {K.~Ruud and T.~Helgaker and R.~Kobayashi and 138 P.~J{\o}rgensen and K.~L.~Bak and H.~J.~Aa.~Jensen}, 139 KEY = {Multiconfigurational Self Consistent Field (MCSCF) 140 calculations of nuclear shieldings using London atomic 141 orbitals}, 142 JOURNAL = jcp , 143 VOLUME = 100 , 144 YEAR = 1994 , 145 PAGES = 8178 } 146 147@ARTICLE{krthpjklbcpl223, 148 AUTHOR = {K.~Ruud and T.~Helgaker and P.~J{\o}rgensen and K.~L.~Bak}, 149 KEY = {Theoretical calculations of the magnetizability of some 150 small fluorine-containing molecules using London atomic 151 orbitals}, 152 JOURNAL = cpl , 153 VOLUME = 223 , 154 YEAR = 1994 , 155 PAGES = 12 } 156 157@ARTICLE{krthklbpjcpl226, 158 AUTHOR = {K.~Ruud and T.~Helgaker and P.~J{\o}rgensen and K.~L.~Bak}, 159 KEY = {An {\it ab initio} Nuclear Magnetic Resonance spectrum 160 of vinyllithium}, 161 JOURNAL = cpl , 162 VOLUME = 226 , 163 YEAR = 1994 , 164 PAGES = 1 } 165 166@ARTICLE{abthmjpjkrjcp101, 167 AUTHOR = {A.~Barszczewicz and T.~Helgaker and M.~Jaszu\'{n}ski and 168 P.~J{\o}rgensen and K.~Ruud}, 169 KEY = {Multiconfigurational self-consistent field calculations 170 of nuclear magnetic resonance indirect spin-spin 171 coupling constants}, 172 JOURNAL = jcp , 173 VOLUME = 101 , 174 YEAR = 1994 , 175 PAGES = 6822 } 176 177@ARTICLE{krhsthklbpjjacs116, 178 AUTHOR = {K.~Ruud and H.~Skaane and T.~Helgaker and K.~L.~Bak and 179 P.~J{\o}rgensen}, 180 KEY = {Magnetizability of hydrocarbons}, 181 JOURNAL = jacs , 182 VOLUME = 116 , 183 YEAR = 1994 , 184 PAGES = 10135 } 185 186@ARTICLE{klbpjthkrfd99, 187 AUTHOR = {K.~L.~Bak and P.~J\o rgensen and T.~Helgaker and K.~Ruud}, 188 KEY = {Basis Set Convergence and Correlation Effects in 189 Vibrational Circular Dichroism Calculations using 190 London Atomic Orbitals}, 191 JOURNAL = {Faraday Discuss.}, 192 VOLUME = 99 , 193 YEAR = 1994 , 194 PAGES = 121 } 195 196@ARTICLE{thkrklbpjjofd99, 197 AUTHOR = {T.~Helgaker and K.~Ruud and K.~L.~Bak and P.~J{\o}rgensen 198 and J.~Olsen}, 199 KEY = {Vibrational Raman Optical Activity Calculations Using 200 London Atomic Orbitals}, 201 JOURNAL = {Faraday Discuss.}, 202 VOLUME = 99 , 203 YEAR = 1994 , 204 PAGES = 165 } 205% 206% 207% 1995 208% 209% 210@ARTICLE{krthjopjklbcpl235, 211 AUTHOR = {K.~Ruud and T.~Helgaker and J.~Olsen and P.~J{\o}rgensen 212 and K.~L.~Bak}, 213 KEY = {A numerically stable orbital connection for the 214 calculation of analytical Hessians using perturbation 215 dependent basis sets}, 216 JOURNAL = cpl , 217 VOLUME = 235 , 218 YEAR = 1995 , 219 PAGES = 47 } 220 221@ARTICLE{joklbkrthpjtca90, 222 AUTHOR = {J.~Olsen and K.~L.~Bak and K.~Ruud and T.~Helgaker and 223 P.~J{\o}rgensen}, 224 KEY = {Orbital Connections for Perturbation Dependent Basis 225 Sets}, 226 JOURNAL = tca , 227 VOLUME = 90 , 228 YEAR = 1995 , 229 PAGES = 421 } 230 231@ARTICLE{klbaehkrthjopjtca90, 232 AUTHOR = {K.~L.~Bak and Aa.~E.~Hansen and K.~Ruud and T.~Helgaker 233 and J.~Olsen and P.~J{\o}rgensen}, 234 KEY = {{\it Ab initio} calculation of electronic circular 235 dichroism for trans-cyclooctene using London atomic 236 orbitals}, 237 JOURNAL = tca , 238 VOLUME = 90 , 239 YEAR = 1995 , 240 PAGES = 441 } 241 242@ARTICLE{eloamlohskrtheutvems1, 243 AUTHOR = {E.~L.~{\O}iestad and {\AA}.~M.~L.~{\O}iestad and H.~Skaane 244 and K.~Ruud and T.~Helgaker and E.~Uggerud and 245 T.~Vulpius}, 246 KEY = {Loss of H2 from CH3NH3+, CH3OH2+, and CH3FH+. reaction 247 mechanisms and dynamics from observation of metastable 248 ion fragments and ab initio calculations}, 249 JOURNAL = {Europ.~Mass Spectrom.}, 250 VOLUME = 1 , 251 YEAR = 1995 , 252 PAGES = 121 } 253 254@ARTICLE{abthmjpjkrjmra114, 255 AUTHOR = {A.~Barszczewicz and T.~Helgaker and M.~Jaszu\'{n}ski 256 and P.~J{\o}rgensen and K.~Ruud}, 257 KEY = {NMR shielding constants and spin-spin coupling 258 constants in HCN, HNC, CH3CN, and CH3NC molecules}, 259 JOURNAL = jmra , 260 VOLUME = 114 , 261 YEAR = 1995 , 262 PAGES = 212 } 263 264@ARTICLE{krthklbpjjocp195, 265 AUTHOR = {K.~Ruud and T.~Helgaker and K.~L.~Bak and P.~J{\o}rgensen 266 and J.~Olsen}, 267 KEY = {Accurate magnetizabilities of the isoelectronic series 268 BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, 269 JOURNAL = cp , 270 VOLUME = 195 , 271 YEAR = 1995 , 272 PAGES = 157 } 273 274@ARTICLE{arthkrabmjpjjcp102, 275 AUTHOR = {A.~Rizzo and T.~Helgaker and K.~Ruud and A.~Barszczewicz 276 and M.~Jaszu\'{n}ski and P.~J{\o}rgensen}, 277 KEY = {Electric field dependence of magnetic properties: 278 Multiconfigurational self-consistent field calculations 279 of hypermagnetizabilities and shielding 280 polarizabilities}, 281 JOURNAL = jcp , 282 VOLUME = 102 , 283 YEAR = 1995 , 284 PAGES = 8953 } 285 286@ARTICLE{mjthkrpjklbhkmp85, 287 AUTHOR = {M.~Jaszu\'{n}ski and T.~Helgaker and K.~Ruud and 288 P.~J{\o}rgensen and K.~L.~Bak and H.~Koch}, 289 KEY = {SCF calculations of the NMR shielding tensor for the 290 ethylenic carbon atom in C3Cl4}, 291 JOURNAL = mp , 292 VOLUME = 85 , 293 YEAR = 1995 , 294 PAGES = 671 } 295 296@ARTICLE{mjssocpjthkrcpl243, 297 AUTHOR = {M.~Jaszu\'{n}ski and S.~Szym\'{a}nski and 298 O.~Christiansen and P.~J{\o}rgensen and T.~Helgaker and 299 K.~Ruud}, 300 KEY = {NMR properties of N3- - a comparison of theory and 301 experiment}, 302 JOURNAL = cpl , 303 VOLUME = 243 , 304 YEAR = 1995 , 305 PAGES = 144 } 306 307@ARTICLE{tbpaehcpl246, 308 AUTHOR = {T.~B.~Pedersen and Aa.~E.~Hansen}, 309 TITLE = {{\it Ab initio} calculation and display of the 310 rotatory strength tensor in the random phase approximation: 311 Method and model studies}, 312 JOURNAL = cpl, 313 VOLUME = 246, 314 YEAR = 1995, 315 PAGES = {1-8} } 316 317@Article{krprtpoacpl337, 318 author = {K.~Ruud and P.~R.~Taylor and P.-O.~{\AA}strand}, 319 journal = cpl, 320 year = {2001}, 321 key = {Zero-point vibrational effects on optical rotation}, 322 volume = {337}, 323 pages = {215} 324} 325 326@INCOLLECTION{thkrprt95, 327 AUTHOR = {T.~Helgaker, K.~Ruud and P.~R.~Taylor}, 328 EDITOR = {D.~Heidrich}, 329 TITLE = {Second-Order Methods for the Optimization of 330 Molecular Potential Energy Surfaces}, 331 BOOKTITLE = {The reaction path in Chemistry: Current 332 Approaches and Perspectives}, 333 PUBLISHER = {Kluwer, Netherlands}, 334 YEAR = 1995 } 335 336@ARTICLE{jgkrijqccs29, 337 AUTHOR = {J.~Gauss and K.~Ruud}, 338 KEY = {On the Convergence of MBPT and CC Nuclear Magnetic 339 Shielding Constants of BH towards the Full CI limit}, 340 JOURNAL = {Int.~J.~Quantum Chem.:~Quantum~Chem.~Symp.}, 341 VOLUME = 29 , 342 YEAR = 1995 , 343 PAGES = 437 } 344 345@ARTICLE{abmjthkrcpl250, 346 AUTHOR = {A.~Barszczewicz and M.~Jaszu\'{n}ski and T.~Helgaker 347 and K.~Ruud}, 348 KEY = {Long-range effects of interatomic interactions on the 349 NMR shielding constants}, 350 JOURNAL = cpl , 351 VOLUME = 250 , 352 YEAR = 1996 , 353 PAGES = 1 } 354 355@ARTICLE{pndjhapdkrthhkcpl253, 356 AUTHOR = {P.~Norman and D.~Jonsson and H.~{\AA}gren and P.~Dahle 357 and K.~Ruud and T.~Helgaker and H.~Koch}, 358 KEY = {Efficient parallel implementation of response theory: 359 Calculations of the second hyperpolarizability of 360 polyacenes}, 361 JOURNAL = cpl , 362 VOLUME = 253 , 363 YEAR = 1996 , 364 PAGES = 1 } 365 366@ARTICLE{kvmkrthcpl253, 367 AUTHOR = {K.~V.~Mikkelsen and K.~Ruud and T.~Helgaker}, 368 KEY = {Magnetizabilities and Nuclear Shielding Constants of 369 Solvated Water}, 370 JOURNAL = cpl , 371 VOLUME = 253 , 372 YEAR = 1996 , 373 PAGES = 443 } 374 375@ARTICLE{scarkrthmp88, 376 AUTHOR = {S.~Coriani and A.~Rizzo and K.~Ruud and T.~Helgaker}, 377 KEY = {MCSCF calculations of hypermagnetizabilities and 378 nuclear shielding polarizabilities of CO and CH4}, 379 JOURNAL = mp , 380 VOLUME = 88 , 381 YEAR = 1996 , 382 PAGES = 931 } 383 384@ARTICLE{pabtkrkrcp208, 385 AUTHOR = {P.~A.~Braun and T.~K.~Rebane and K.~Ruud}, 386 KEY = {Vibrational magnetism of HCN and its isotopomers using 387 rotational London atomic orbitals}, 388 JOURNAL = cp , 389 VOLUME = 208 , 390 YEAR = 1996 , 391 PAGES = 341 } 392 393@ARTICLE{mjthkrmric34, 394 AUTHOR = {M.~Jaszu\'{n}ski and T.~Helgaker and K.~Ruud}, 395 KEY = {Ab initio studies of the [AX]2 spin system of cis- and 396 trans-N2F2}, 397 JOURNAL = {Magn.~Reson.~Chem.}, 398 VOLUME = 34 , 399 YEAR = 1996 , 400 PAGES = 646 } 401 402@ARTICLE{jgkrthjcp105, 403 AUTHOR = {J.~Gauss and K.~Ruud and T.~Helgaker}, 404 KEY = {Perturbation-dependent atomic orbitals for the 405 calculation of spin-rotation constants and rotational {\em g} 406 tensors}, 407 JOURNAL = jcp , 408 VOLUME = 105 , 409 YEAR = 1996 , 410 PAGES = 2804 411} 412# NOTE = {See also Cybulski, S.~M. and Bishop, D.~M. {\em ibid.\/} 413# {\bf 1997}, {\it 106}, 4357} 414 415@ARTICLE{hhbthkreujpc100, 416 AUTHOR = {H.~-H.~Bueker and T.~Helgaker and K.~Ruud and 417 E.~Uggerud}, 418 KEY = {Energetics and Dynamics of Intermolecular 419 Proton-Transfer Processes. 2. Ab initio Direct Dynamics 420 Calculations of the Reaction H3O+ + NH3 -> NH4+ + H2O}, 421 JOURNAL = jpc , 422 VOLUME = 100 , 423 YEAR = 1996 , 424 PAGES = 15388 } 425 426@ARTICLE{krpoathkvmjms388, 427 AUTHOR = {K.~Ruud and {\mbox P.-O.}~{\AA}strand and T.~Helgaker and 428 K.~V.~Mikkelsen}, 429 KEY = {Full CI calculations of the magnetizability and 430 rotational g factor of the hydrogen molecule}, 431 JOURNAL = {J.~Mol.~Struct., (THEOCHEM)}, 432 VOLUME = 388 , 433 YEAR = 1996 , 434 PAGES = 231 } 435 436@ARTICLE{poakvmkrthjpc100, 437 AUTHOR = {{\mbox P.-O.}~{\AA}strand and K.~V.~Mikkelsen and K.~Ruud and 438 T.~Helgaker}, 439 KEY = {Magnetizabilities and nuclear shielding constants of 440 the fluoromethanes in gas phase and solution}, 441 JOURNAL = jpc , 442 VOLUME = 100 , 443 YEAR = 1996 , 444 PAGES = 19771 } 445% 446% 447% 1997 448% 449% 450@ARTICLE{krthcpl264, 451 AUTHOR = {K.~Ruud and T.~Helgaker}, 452 KEY = {The magnetizability, rotational g tensor, and 453 quadrupole moment of PF3 revisited}, 454 JOURNAL = cpl , 455 VOLUME = 264 , 456 YEAR = 1997 , 457 PAGES = 17 } 458 459@ARTICLE{kvmpjkrthjcp106, 460 AUTHOR = {K.~V.~Mikkelsen and P.~J{\o}rgensen and K.~Ruud and 461 T.~Helgaker}, 462 KEY = {A Multipole Reaction Field Model for Gauge Origin 463 Independent Magnetic Properties of Solvated Molecules}, 464 JOURNAL = jcp , 465 VOLUME = 106 , 466 YEAR = 1997 , 467 PAGES = 1170 } 468 469@ARTICLE{bfocpjjbjgkrjcp106, 470 AUTHOR = {B.~Fernandez and O.~Christiansen and P.~J{\o}rgensen 471 and J.~Byberg and J.~Gauss and K.~Ruud}, 472 JOURNAL = jcp , 473 VOLUME = 106 , 474 YEAR = 1997 , 475 PAGES = 1847 } 476 477@ARTICLE{scarkrthcp216, 478 AUTHOR = {S.~Coriani and A.~Rizzo and K.~Ruud and T.~Helgaker}, 479 KEY = {Cotton-Mouton effect and shielding polarizabilties of 480 ethylene: an MCSCF study}, 481 JOURNAL = cp , 482 VOLUME = 216 , 483 YEAR = 1997 , 484 PAGES = 53 } 485 486@MISC{krtheujms393, 487 AUTHOR = {K.~Ruud and T.~Helgaker and E.~Uggerud}, 488 KEY = {Mechanisms, energetics and dynamics of a key reaction 489 sequence during the decomposition of nitromethane: HNO + 490 HNO -> N2O + H2O}, 491 JOURNAL = {J.~Mol.~Struct. (THEOCHEM)}, 492 VOLUME = 393 , 493 YEAR = 1997 , 494 PAGES = 59 } 495 496@ARTICLE{poakrkvmthcpl271, 497 AUTHOR = {{\mbox P.-O.}~{\AA}strand and K.~Ruud and K.~V.~Mikkelsen and 498 T.~Helgaker}, 499 KEY = {The magnetizability anisotropy and rotational g factor 500 of deuterium hydride and the deuterium molecule}, 501 JOURNAL = cpl , 502 VOLUME = 271 , 503 YEAR = 1997 , 504 PAGES = 163 } 505 506@ARTICLE{krtharsckvmjcp107, 507 AUTHOR = {K.~Ruud and T.~Helgaker and A.~Rizzo and S.~Coriani and 508 K.~V.~Mikkelsen}, 509 KEY = {The Cotton-Mouton Effect (CME) of liquid water. Part I: 510 The dielectric continuum model}, 511 JOURNAL = jcp, 512 VOLUME = 107 , 513 YEAR = 1997 , 514 PAGES = 894 } 515 516@Article{thmjkrmp91, 517 author = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud}, 518 journal = mp, 519 year = {1997}, 520 key = {Ab-initio calculations of the NMR shielding and 521 indirect spin-spin coupling constants of 522 fluoroethylene}, 523 volume = {91}, 524 pages = {881} 525} 526 527@ARTICLE{jljvyhapjjmakkrjcp107, 528 AUTHOR = {J.~Lounila and J.~Vaara and Y.~Hiltunen and 529 A.~Pulkkinen and J.~Jokisaari and M.~Ala-Korpela and 530 K.~Ruud}, 531 KEY = {Secondary Isotope Effects on the 13C and 77Se Nuclear 532 Shielding in Carbon Diselenide}, 533 JOURNAL = jcp , 534 VOLUME = 107 , 535 YEAR = 1997 , 536 PAGES = 1350 } 537 538@ARTICLE{poakrkvmthmp92, 539 AUTHOR = {{\mbox P.-O}.~{\AA}strand and K.~Ruud and K.~V.~Mikkelsen and 540 T.~Helgaker}, 541 KEY = {Electric and magnetic properties of the nitroethene molecule}, 542 JOURNAL = mp , 543 VOLUME = 92 , 544 YEAR = 1997 , 545 PAGES = 89 } 546 547@ARTICLE{krthpjjcp107, 548 AUTHOR = {K.~Ruud and T.~Helgaker and P.~J{\o}rgensen}, 549 KEY = {The effect of correlation on molecular 550 magnetizabilities and rotational {\em g} tensor}, 551 JOURNAL = jcp , 552 VOLUME = 107 , 553 PAGES = 10599 , 554 YEAR = 1997 } 555% 556% 557% 1998 558% 559% 560@ARTICLE{krhapdtharschkkoshkvmjcp108, 561 AUTHOR = {K.~Ruud and H.~Agren and P.~Dahle and T.~Helgaker 562 and A.~Rizzo and S.~Coriani and H.~Koch and 563 K.~O.~Sylvester-Hvid and K.~V.~Mikkelsen}, 564 KEY = {The Cotton-Mouton Effect (CME) of liquid water. Part 565 II: The semi-continuum model}, 566 JOURNAL = jcp , 567 VOLUME = 108 , 568 YEAR = 1998 , 569 PAGES = 599 } 570 571@ARTICLE{poakvmpjkrthjcp108, 572 AUTHOR = {{\mbox P.-O}.~{\AA}strand and K.~V.~Mikkelsen and 573 P.~J{\o}rgensen and K.~Ruud and T.~Helgaker}, 574 KEY = {The solvent effects on the shieldings and spin-spin 575 couplings of H$_{2}$Se}, 576 JOURNAL = jcp , 577 VOLUME = 108 , 578 YEAR = 1998 , 579 PAGES = 2528} 580 581@ARTICLE{ylkrpndjhajpcb102, 582 author = {Y.~Luo and K.~Ruud and P.~Norman and D.~Jonsson and 583 H.~{\AA}gren}, 584 key = {Saturation of the optical band gap and properties of 585 five-membered heteroaromatic oligomers}, 586 journal = jpcb , 587 volume = 102 , 588 year = 1998 , 589 pages = 1710 590} 591 592@Article{kvdhskrthzna53, 593 AUTHOR = {K.~Voges and D.~H.~Sutter and K.~Ruud and T.~Helgaker}, 594 KEY = {The Molecular Zeeman Effect of Norbornadiene, its 595 g-Values, Magnetizability Anisotopies, and Molecular 596 Electric Quadrupole Moment; A High-Resolution 597 Micorwave Fourier-Transform Study Combined With 598 Quantum Chemical Calculations}, 599 JOURNAL = zna , 600 VOLUME = 53 , 601 YEAR = 1998 , 602 PAGES = 67 } 603 604@article{ylpnkrhacpl285, 605 key = {Molecular length dependence of optical properties in 606 conjugated molecules}, 607 author = {Y.~Luo and P.~Norman and K.~Ruud and H.~{\AA}gren}, 608 journal = cpl , 609 volume = 285 , 610 year = 1998 , 611 pages = 160 612} 613 614@article{krhathpdhkprtcpl285, 615 AUTHOR = {K.~Ruud and H.~{\AA}gren and T.~Helgaker and P.~Dahle 616 and H.~Koch and P.~R.~Taylor}, 617 key = {The Hartree-Fock magnetizability of C60}, 618 journal = cpl , 619 volume = 285 , 620 year = 1998 , 621 pages = 205 } 622 623@Article{scmjarkrcpl287, 624 key = {MCSCF nuclear chemical shieldings of ozone and 625 spin-rotation constants in 16O17O16O and 17O16O16O}, 626 author = {S.~Coriani and M.~Jaszu\'{n}ski and A.~Rizzo and 627 K.~Ruud}, 628 journal = cpl , 629 volume = 287 , 630 year = 1998 , 631 pages = 677 632} 633 634@ARTICLE{krdjpnhatshjajpdthjcp108, 635 AUTHOR = {K.~Ruud and D.~Jonsson and P.~Norman and H.~{\AA}gren 636 and T.~Saue and H.~J.~Aa.~Jensen and P.~Dahle and 637 T.~Helgaker}, 638 KEY = {Generalized integral-screening for efficient 639 calculations of nonlinear optical properties of 640 large molecules}, 641 JOURNAL = jcp, 642 VOLUME = 108 , 643 YEAR = 1998 , 644 PAGES = 7973 } 645 646@ARTICLE{thmjkragtcan99, 647 key = {Basis-set dependence of nuclear spin-spin coupling constants}, 648 author = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud and 649 A.~G\'{o}rska}, 650 journal = tcan , 651 volume = 99 , 652 year = 1998 , 653 pages = 175 654} 655 656@Article{ahwskrgsmajdosjacs120, 657 key = {On the Nature and Incidence of beta-Agostic 658 Interactions in Ethyl Derivatives of Early 659 Transition Metals: Ethyltitanium Trichloride and 660 Related Compounds}, 661 author = {A.~Haaland and W.~Scherer and K.~Ruud and 662 G.~S.~McGrady and A.~J.~Downs and O.~Swang}, 663 journal = jacs , 664 volume = 120 , 665 year = 1998 , 666 pages = 3762 667} 668 669@Article{djylkrpnhacpl288, 670 key = {Calculations of circular intensity differences in 671 electric field induced second harmonic generation}, 672 author = {D.~Jonsson and Y.~Luo and K.~Ruud and P.~Norman and 673 H.~{\AA}gren}, 674 journal = cpl , 675 volume = 288 , 676 year = 1998 , 677 pages = 371 678} 679 680@ARTICLE{djpnkrhathjcp109, 681 author = {D.~Jonsson and P.~Norman and K.~Ruud and H.~{\AA}gren 682 and T.~Helgaker}, 683 key = {The electric and magnetic properties of fullerenes}, 684 journal = jcp , 685 volume = 109 , 686 year = 1998 , 687 pages = 572 688} 689 690@ARTICLE{thmjkrpjc72, 691 AUTHOR = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud}, 692 key = {Full CI calculations of magnetic properties of the H2 693 molecule in the B1 Sigma_u^+ state}, 694 JOURNAL = {Pol.~J.~Chem.}, 695 VOLUME = 72 , 696 YEAR = 1998 , 697 PAGES = 1405 } 698 699@Article{jvkrovhajjjcp109, 700 key = {MCSCF Quadratic Response Calculations of Electronic 701 Spin-Orbit Contributions to Nuclear Shielding 702 Tensors}, 703 author = {J.~Vaara and K.~Ruud and O.~Vahtras and H.~{\AA}gren 704 and J.~Jokisaari}, 705 journal = jcp , 706 year = 1998 , 707 volume = 109 , 708 pages = 1212 709} 710 711@Article{yldjpnkrovbmhaarkvmijqc70, 712 key = {Some Recent Developments of High-Order Response Theory}, 713 author = {Y.~Luo and D.~Jonsson and P.~Norman and K.~Ruud and 714 O.~Vahtras and B.~Minaev and H.~{\AA}gren and 715 A.~Rizzo and K.~V.~Mikkelsen}, 716 journal = ijqc , 717 volume = 70 , 718 year = 1998 , 719 pages = 219 720} 721 722 723@ARTICLE{arkrthmjjcp109, 724 key = {Electric Field Gradient, generalized Sternheimer 725 shieldings and Electric Field Gradient 726 polarizabilities by Multiconfigurational SCF response}, 727 author = {A.~Rizzo and K.~Ruud and T.~Helgaker and 728 M.~Jaszu\'{n}ski}, 729 journal = jcp , 730 volume = 109 , 731 year = 1998 , 732 pages = 2264 733} 734 735@Article{poakrkvmthjpca, 736 author = {P.~-O.~{\AA}strand and K.~Ruud and K.~V.~Mikkelsen 737 and T.~Helgaker}, 738 key = {Atomic charges of the water molecule and the water 739 dimer}, 740 journal = jpca , 741 volume = 102 , 742 year = 1998 , 743 pages = 7686 744} 745 746@Article{bmjvkrovhacpl295, 747 key = {Internuclear Distance Dependence of the Spin-Orbit 748 Coupling Contributions to Proton NMR Chemical Shifts}, 749 author = {B.~Minaev and J.~Vaara and K.~Ruud and O.~Vahtras 750 and H.~{\AA}gren}, 751 journal = cpl , 752 volume = 295 , 753 year = 1998 , 754 pages = 455 755} 756 757 758@Article{scarchkrpjjcp, 759 key = {Coupled Cluster investigation of the Electric Field 760 Gradient induced birefringence of H2, N2, C2H2 and CH4}, 761 author = {S.~Coriani and C.~H\"{a}ttig and P.~J{\o}rgensen 762 and A.~Rizzo and K.~Ruud}, 763 journal = jcp , 764 volume = 109 , 765 pages = 7176 , 766 year = 1998 767} 768 769@Article{jvjlkrthjcp109, 770 key = {Rovibrational effects, temperature dependence and 771 isotope effects on the nuclear shielding in the 772 water molecule: A new 17O absolute shielding scale}, 773 author = {J.~Vaara and J.~Lounila and K.~Ruud and T.~Helgaker}, 774 journal = jcp , 775 volume = 109 , 776 pages = 8388 , 777 year = 1998 778} 779 780@Article{krjvjlthcpl297, 781 key = {Vibrationally averaged magnetizabilities and 782 rotational g tensors of the water molecule}, 783 author = {K.~Ruud and J.~Vaara and J.~Lounila and T.~Helgaker}, 784 year = {1998}, 785 journal = cpl , 786 volume = 297 , 787 pages = 467 788} 789 790@PhdThesis{krphd, 791 author = {K.~Ruud}, 792 title = {Magnetic properties of closed-shell molecules}, 793 school = {University of Oslo}, 794 year = {1998}, 795 address = {Oslo (Norway)}, 796} 797 798@ARTICLE{thmjkrcr99, 799 AUTHOR = {T.~Helgaker and M.~Jaszu\'{n}ski and K.~Ruud}, 800 key = {Ab Initio Methods for the Calculation of NMR Shielding 801 Constants and Indirect Spin-Spin Coupling 802 Constants}, 803 year = 1999 , 804 journal = {Chem.~Rev.}, 805 volume = 99 , 806 pages = 293 } 807 808 809@Article{vbthwkkrmp96, 810 author = {V.~Bakken and T.~Helgaker and W.~Klopper and K.~Ruud}, 811 journal = mp, 812 year = {1999}, 813 key = {The calculation of molecular geometrical properties 814 in the Hellmann-Feynman approximation}, 815 volume = {96}, 816 pages = {653} 817} 818 819@Article{poakrkvmthjcp110, 820 AUTHOR = {{\mbox P.-O}.~{\AA}strand and K.~Ruud and K.~V.~Mikkelsen and 821 T.~Helgaker}, 822 KEY = {Rotational averaging of magnetic properties of the 823 hydrogen fluoride molecule}, 824 journal = jcp , 825 year = 1999 , 826 volume = 110, 827 pages = 9463 } 828 829@InCollection{pdkrthprtmaksic, 830 author = {P.~Dahle and K.~Ruud and T.~Helgaker and P.~R.~Taylor}, 831 booktitle = {Pauling's legacy - Modern Theory 832 (Modelling) of Chemical Bonding}, 833 key = {Molecular Polarizabilities and Magnetizabilities}, 834 pages = {147}, 835 publisher = {Elsevier}, 836 year = {1999}, 837 editor = {Z.~Maksic and W.~J.~Orville--Thomas} 838} 839 840@Article{jvkrovjcc20, 841 author = {J.~Vaara and K.~Ruud and O.~Vahtras}, 842 journal = jcc, 843 year = {1999}, 844 key = {Correlated Response Calculations of the Spin-Orbit 845 Interaction Contribution to Nuclear Spin-Spin 846 Couplings}, 847 volume = {20}, 848 pages = {1314} 849} 850 851@Article{jvkrovjcp111, 852 author = {J.~Vaara and K.~Ruud and O.~Vahtras}, 853 journal = jcp, 854 year = {1999}, 855 key = {Second- and third-order spin-orbit contributions to 856 nuclear shielding tensors}, 857 volume = {111}, 858 pages = {2900} 859} 860 861@Article{kvmkrthjcc20, 862 author = {K.~V.~Mikkelsen and K.~Ruud and T.~Helgaker}, 863 journal = jcc, 864 year = {1999}, 865 key = {Solvent Effects on the NMR Parameters of H2S and HCN}, 866 volume = {20}, 867 pages = {1281} 868} 869 870@Article{krbshacpl310, 871 author = {K.~Ruud and B.~Schimmelpfennig and H.~{\AA}gren}, 872 journal = cpl, 873 year = {1999}, 874 key = {Internal and external heavy-atom effects on the 875 phosphoresence radiative lifetimes calculated using 876 a mean-filed spin-orbit Hamiltonian}, 877 volume = {310}, 878 pages = {215} 879} 880 881@Article{krprtmjjpca104, 882 author = {K.~Ruud and P.~R.~Taylor and M.~Jaszu\'{n}ski}, 883 journal = jpca, 884 year = {2000}, 885 key = {Comment on "On the Magnetic Susceptibility of Fluorine"}, 886 volume = {104}, 887 pages = {168} 888} 889 890@Article{poakrprtjcp112, 891 author = {P.-O.~{\AA}strand and K.~Ruud and P.~R.~Taylor}, 892 journal = jcp, 893 year = 2000, 894 key = {Calculation of the vibrational wave function of 895 polyatomic molecules}, 896 volume = 112 , 897 pages = {2655} 898} 899 900@Article{krpoaprtjcp112, 901 author = {K.~Ruud and P.-O.~{\AA}strand and P.~R.~Taylor}, 902 journal = jcp , 903 year = 2000 , 904 key = {An efficient approach for calculating vibrational 905 wave functions and zero-point vibrational 906 corrections to molecular properites of polyatomic 907 molecules}, 908 volume = 112 , 909 pages = {2668} 910} 911 912@Article{poakrdstca103, 913 author = {P.-O.~{\AA}strand and K.~Ruud and D.~Sundholm}, 914 journal = tca , 915 year = 2000 , 916 key = {A modified variation-perturbation approach to zero-point 917 vibrational motion}, 918 volume = 103 , 919 pages = 365 920} 921 922 923@Article{djkrprtcpc128, 924 author = {D.~Jonsson and K.~Ruud and P.~R.~Taylor}, 925 journal = {Comp.~Phys.~Comm.}, 926 year = {2000}, 927 Tkey = {Parallell calculations of molecular properties}, 928 volume = {128}, 929 pages = {412} 930} 931 932@Article{krdjprtpccp2, 933 author = {K.~Ruud and D.~Jonsson and P.~R.~Taylor}, 934 journal = {Phys.~Chem.~Chem.~Phys.}, 935 year = {2000}, 936 key = {Vibrational effects on electric and magnetic 937 suscpetibilities: application to the properties of 938 the water molecule}, 939 volume = {2}, 940 pages = {2161} 941} 942 943@Article{plpdkckrcpl319, 944 author = {P.~L.~Polavarapu and D.~K.Chakraborty and K.~Ruud}, 945 journal = cpl, 946 year = {2000}, 947 key = {Molecular optical rotations: an evaluation of semiempirical 948 models}, 949 volume = {319}, 950 pages = {595} 951} 952 953@Article{mjkrcpl336, 954 author = {M.~Jaszu\'{n}ski and K.~Ruud}, 955 journal = cpl, 956 year = {2001}, 957 key = {Spin-spin coupling constants in C2H2}, 958 volume = {336}, 959 pages = {473} 960} 961 962@Misc{plvvtakjvkrjj, 963 author = {P.~Lantto and V.-V.~Telkki and A.~Kantola and 964 J.~Vaara and K.~Ruud and J.~Jokisaari}, 965 note = {To be published} 966} 967 968@Misc{krpoaprtjacs, 969 key = {Zero-point vibrational corrections to hydrogen 970 shieldings: Functional-group corrections from {\em 971 ab initio\/} calculations}, 972 author = {K.~Ruud and P.-O.~{\AA}strand and P.~R.~Taylor}, 973 note = {\mbox J.~Am.~Chem.~Soc., submitted} 974} 975 976@Misc{krpoaprtjpc, 977 key = {Zero-point vibrational corrections to magnetizabilities}, 978 author = {K.~Ruud and P.-O.~{\AA}strand and P.~R.~Taylor}, 979 note = {\mbox J.~Phys.~Chem. {\bf A}., to be submitted} 980} 981 982@Article{pmpljvkrjcp119, 983 author = {P.~Manninen and P.~Lantto and J.~Vaara and K.~Ruud}, 984 journal = jcp, 985 year = {2003}, 986 key = {Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors}, 987 volume = {119}, 988 pages = {2623} 989} 990 991% 992% 993% Accepted 994% 995% 996% 997% 998% Submitted 999% 1000% 1001@MISC{krdhsthunpub, 1002 AUTHOR = {K.~Ruud and D.~H.~Sutter and T.~Helgaker}, 1003 NOTE = {Unpublished results}} 1004 1005@MISC{mjkr, 1006 AUTHOR = {M.~Jaszu\'{n}ski and K.~Ruud and T.~Helgaker}, 1007 NOTE = {Unpublished results}} 1008 1009@Unpublished{cmkrthjv, 1010 author = {C.~Mohn and K.~Ruud and T.~Helgaker and J.~Vaara and 1011 T.~Saue}, 1012 note = {Unpublished results} 1013} 1014 1015@Misc{poakr, 1016 author = {P.-O.~{\AA}strand and K.~Ruud}, 1017 note = {to be published}, 1018} 1019 1020