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},
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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,
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693        JOURNAL = jcp ,
694        VOLUME = 54 ,
695        YEAR = 1971 ,
696        PAGES = 724 }
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701  year =     {1995},
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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,
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735   PAGES   = 275}
736
737%
738% *****
739% * F *
740% *****
741%
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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,
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770   YEAR    = 1996,
771   PAGES   = 629}
772
773@article{ferrighi2010,
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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,
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793title = {Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model},
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795journal = jcp,
796volume = {123},
797pages = {144117},
798}
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800@ARTICLE{rpfpr56,
801   AUTHOR  = {R.~P.~Feynman},
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805   PAGES   = 340}
806
807@BOOK{Fletcher,
808   AUTHOR    = {R.~Fletcher},
809   TITLE     = {Practical Methods of Optimization Vol.1 -
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814
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817              P.~Pulay},
818   TITLE   = {The calculation of {\it{ab initio}} molecular geometries
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820              and empirical correction by offset forces},
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825
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830   YEAR    = 1981,
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832
833@TECHREPORT{nqvdref,
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837   YEAR        = 1994}
838
839@ARTICLE{mjfjapjsbjcp80,
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845
846@ARTICLE{mmfwjpwjhjsbmsgdjdjapjcp77,
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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
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864
865%
866% *****
867% * G *
868% *****
869%
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874   year = {2012},
875   volume = {111},
876   pages = {858-872}}
877
878@ARTICLE{jgkrthjcp105,
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880   TITLE   = {Perturbation-dependent atomic orbitals for the
881              calculation of spin-rotation constants and rotational
882              {\it g} tensors},
883   JOURNAL = jcp,
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886   PAGES   = 2804}
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891  booktitle = {Molecular Vibrations and Collision Dynamics},
892  publisher =    {JAI Press} ,
893  editor =       {J. M. Bowman},
894  address =      {Greenwich, CT},
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896  hjaajcomment = {this ref is from 2007 paper with Handy among the authors} }
897
898@ARTICLE{mngapmpmlrjcp103,
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900                  L.~Radom},
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902        VOLUME = 103 ,
903        YEAR = 1995 ,
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905
906@ARTICLE{msgjsbjapwjpwjhjacs104,
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908                  W.~J.~Pietro and W.~J.~Hehre},
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911        YEAR = 1983 ,
912        PAGES = 2797 }
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920
921%
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923% * H *
924% *****
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930              coupled excitation space},
931   JOURNAL = jcp,
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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,
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942   YEAR    = 2001,
943   PAGES   = 3545}
944
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950  volume =   {33},
951  pages =    {3742}
952}
953
954@Article{bahcmmuwogcpl251,
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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
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973
974@UNPUBLISHED{Halkier:CC2RLXFOP,
975   AUTHOR  = {A.~Halkier and S.~Coriani},
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978   YEAR    = 2000}
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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},
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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,
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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,
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1045   YEAR    = 1998,
1046   PAGES   = 4745}
1047
1048@ARTICLE{Haettig:EXLR,
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1051   TITLE   = {Frequency-dependent polarizabilities of excited states
1052              using coupled cluster response theory},
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1056   PAGES   = 9237}
1057
1058@ARTICLE{Haettig:DISPBETA,
1059   AUTHOR  = {C.~H\"attig and P.~J{\o}rgensen},
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1061              using coupled cluster cubic response theory},
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1065   PAGES   = 230}
1066
1067@ARTICLE{Haettig:DISPGAMMA,
1068   AUTHOR  = {C.~H\"attig and P.~J{\o}rgensen},
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1070              using coupled cluster cubic response theory},
1071   JOURNAL = aiqc,
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1074   PAGES   = 111}
1075
1076@ARTICLE{Haettig:DIPGRA,
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1078          T.~Helgaker},
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1080              from {Atomic Polar Tensors}},
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1089              substitutions},
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1093   PAGES   = 21}
1094
1095@ARTICLE{tuhjahjajpjjcp84,
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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 ,
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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 ,
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1666  pages =    214319 }
1667
1668@Article{melomaldotca11,
1669  author =   {J.~I.~Melo and A.~F.~Maldonado and G.~A.~Aucar},
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1674
1675@Article{melojcp03,
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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
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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:
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1716   YEAR    = 1996,
1717   PAGES   = 1}
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1719@Article{pndmbhjajjojcp115,
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1725journal = {The Journal of Chemical Physics},
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1728pages = {10323-10334},
1729keywords = {organic compounds; hydrogen compounds; SCF calculations;
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1731url = {http://link.aip.org/link/?JCP/115/10323/1},
1732doi = {10.1063/1.1415081}
1733}
1734
1735@article{pndmbhjajjojcp123,
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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}
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1757  volume =   {120},
1758  pages =    {5027}
1759}
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1764% *****
1765%
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1775@Article{jopjdycpr2,
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1780  volume =   {2},
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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,
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1800   YEAR    = 1995,
1801   PAGES   = 421}
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1803@article{olsen90,
1804  author  = "J. Olsen and P. J{\o}rgensen and J. Simons",
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1815%
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1818Hans J{\o}rgen Aa. Jensen and Jens Oddershede},
1819title = {A new implementation of the second-order polarization
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1822year = {1996},
1823journal = {The Journal of Chemical Physics},
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1826pages = {5886-5900},
1827keywords = {BENZENE; NAPHTHALENE; ABSORPTION SPECTROSCOPY; EXCITED
1828STATES; POLARIZATION; PROPAGATOR; OSCILLATOR STRENGTHS; TRIPLETS;
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1835@Article{mjgppbthdjtjcp128,
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1844@Article{mptskrarjcp121,
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1857              rotatory strength tensor in the random phase approximation:
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1859   JOURNAL = cpl,
1860   VOLUME  = 246,
1861   YEAR    = 1995,
1862   PAGES   = {1-8}
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1867          and H.~Koch},
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1869          the approximate coupled cluster singles and doubles
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1909@Article{tbphkkrjcp110,
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1919@ARTICLE{ipcpl245,
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1938              M.~J.~Frisch},
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1948   JOURNAL = {Handbuch der Radiologie},
1949   VOLUME  = {6(2)},
1950   YEAR    = 1934,
1951   PAGES   = 205}
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1953@ARTICLE{plpmp91,
1954   AUTHOR  = {P.~L.~Polavarapu},
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1956              absolute configurations},
1957   JOURNAL = mp,
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1960   PAGES   = 551}
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1962@ARTICLE{plpdkckrcpl319,
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1964   TITLE   = {Molecular optical rotations: an evaluation of
1965              semiempirical models},
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1971@ARTICLE{ppgfjcp96,
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1979@ARTICLE{Purvis82,
1980   AUTHOR  = {G. D. Purvis and R. J. Bartlett},
1981   JOURNAL = jcp,
1982   VOLUME  = 76,
1983   YEAR    = 1982,
1984   PAGES   = 1910}
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1986@ARTICLE{wjpbalwjhrfsic19,
1987        AUTHOR = {W.~J.~Pietro and B.~A.~Levy and W.~J.~Hehre and
1988                  R.~F.~Stewart},
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1994@ARTICLE{wjpwjhjcc4,
1995        AUTHOR = {W.~J.~Pietro and W.~J.~Hehre},
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1997        VOLUME = 4 ,
1998        YEAR = 1983 ,
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2001@ARTICLE{wjpmmfwjhdjdjapjsbjacs104,
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2003                  D.~J.~Defrees and J.~A.~Pople and J.~S.~Binkley},
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2005        VOLUME = 104 ,
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2007        PAGES = 5039 }
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2009@ARTICLE{kapthdjcp117,
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2047   YEAR    = 1989,
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2049   PAGES   = 479}
2050
2051@ARTICLE{wtrrrmp37,
2052   AUTHOR  = {W.~T.~Raynes and R.~Ratcliffe},
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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,
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2068   PAGES   = 8953}
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2070@article{Rizzo:TPACD,
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2073 title = {Origin independent approaches to the calculation of two-photon
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2080@ARTICLE{VRML,
2081   AUTHOR  = {A.~J.~Robinson},
2082   TITLE   = {VRML, chemistry and the web -- a new reality},
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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}
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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},
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2133   VOLUME  = 100,
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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},
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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},
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2155   PAGES   = 157}
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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,
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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},
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2173   VOLUME  = 264,
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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},
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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)},
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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
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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}
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2226@ARTICLE{vrjapmrtlwjcp109,
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2241              magnetizability and electric dipole moment of {GaH}},
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2255@ARTICLE{aschrajcp100,
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2257        KEY = {Fully optimized contracted Gaussian basis sets of
2258               triple zeta valence quality for atoms Li to Kr.},
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2264@ARTICLE{ashhrajcp97,
2265   AUTHOR  = {A.~Sch\"{a}fer and H.~Horn and R.~Ahlrichs},
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2267              atoms {Li} to {Kr}},
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2273@ARTICLE{Schlegel,
2274   AUTHOR  = {H.~B.~Schlegel},
2275   TITLE   = {Optimization of equilibrium geometries and transition
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