-
1
-
-
19744374971
-
-
Brandas, E. J, Kryachko, E. S, Eds, Kluwer Academic: Boston
-
Fundamental Work of Quantum Chemistry; Brandas, E. J., Kryachko, E. S., Eds.; Kluwer Academic: Boston, 2003.
-
(2003)
Fundamental Work of Quantum Chemistry
-
-
-
2
-
-
38349105675
-
-
Dykstra, C. E, Frenking, G, Kim, K. S, Scuseria, G. E, Eds, Elsevier: Amsterdam
-
Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005.
-
(2005)
Theory and Applications of Computational Chemistry: The First 40 Years
-
-
-
3
-
-
33750332046
-
-
Hund, F. R. Z Phys. 1927, 40, 742.
-
(1927)
Z Phys
, vol.40
, pp. 742
-
-
Hund, F.R.1
-
5
-
-
0003453901
-
-
D. Van Nostrand: Princeton, NJ, and references thereby given
-
Herzberg, G. Spectra of Diatomic Molecules; D. Van Nostrand: Princeton, NJ, 1951 and references thereby given.
-
(1951)
Spectra of Diatomic Molecules
-
-
Herzberg, G.1
-
7
-
-
34548401058
-
-
and references thereby given
-
Hartree, D. R. Proc. R. Soc. A 1933, 141, 269 and references thereby given.
-
(1933)
Proc. R. Soc. A
, vol.141
, pp. 269
-
-
Hartree, D.R.1
-
8
-
-
0043231529
-
-
Fock, V. Z. Phys. 1930, 62, 795.
-
(1930)
Z. Phys
, vol.62
, pp. 795
-
-
Fock, V.1
-
13
-
-
0343846512
-
-
Hartree, D. R.; Hartree, W.; Swirles, B. Trans. R. Soc. 1939, 299, 238.
-
(1939)
Trans. R. Soc
, vol.299
, pp. 238
-
-
Hartree, D.R.1
Hartree, W.2
Swirles, B.3
-
16
-
-
0003568278
-
-
Schaefer, H. F, III, Ed, Plenum Press: New York
-
Roos, B. O.; Siegbahn, P. E. In Modern Theoretical Chemistry; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977.
-
(1977)
Modern Theoretical Chemistry
-
-
Roos, B.O.1
Siegbahn, P.E.2
-
17
-
-
0003973729
-
-
Dierkersen, G. H. F, Wilson, S, Eds, Reidel: Dordrecht
-
Roos, B. O. In Methods in Computational Molecular Physics; Dierkersen, G. H. F., Wilson, S., Eds.; Reidel: Dordrecht, 1984.
-
(1984)
Methods in Computational Molecular Physics
-
-
Roos, B.O.1
-
18
-
-
38349153895
-
-
Andersson, K, Barysz, M, Bernhardsson, A, Blomberg, M. R. A, Cooper, D. L, Fulscher, M. P, da Graaf, C, Hess, B. A, Karlstrom, G, Lindh, R, Malmqvist, P.-A, Nakjima, T, Neogardy, P, Olsen, J, Roos, B. O, Schimmelpfennig, B, Shutz, M, Seijo, L, Serrano-Andres, L, Siegbhan, P. E. M, Stalrig, J, Thorsteinsson, T, Veryazov, V, Widmark, P.-O. MOLCAS, Version 5.4; Lund, Sweden, 2002
-
Andersson, K.; Barysz, M.; Bernhardsson, A.; Blomberg, M. R. A.; Cooper, D. L.; Fulscher, M. P.; da Graaf, C.; Hess, B. A.; Karlstrom, G.; Lindh, R.; Malmqvist, P.-A.; Nakjima, T.; Neogardy, P.; Olsen, J.; Roos, B. O.; Schimmelpfennig, B.; Shutz, M.; Seijo, L.; Serrano-Andres, L.; Siegbhan, P. E. M.; Stalrig, J.; Thorsteinsson, T.; Veryazov, V.; Widmark, P.-O. MOLCAS, Version 5.4; Lund, Sweden, 2002.
-
-
-
-
19
-
-
38349101376
-
-
Helgaker, T, Jensen, H. Ja. Aa, Jørgensen, P, Olsen, J, Ruud, K, Ågren, H, Anderson, T, Bak, K. L, Bakken, V, Christiansen, O, Dahle, P, Dalskov, E. K, Enevoldsen, T, Fernandez, B, Heiberg, H, Hettema, H, Jonsson, D, Kirpekar, S, Kobayashi, R, Koch, H, Mikkelsen, K. V, Norman, P, Packer, M. J, Saue, T, Taylor, P. R, Vahtras, O. DALTON, an ab initio electronic structure program, Release 1.0; Norway, 1997
-
Helgaker, T.; Jensen, H. Ja. Aa.; Jørgensen, P.; Olsen, J.; Ruud, K.; Ågren, H.; Anderson, T.; Bak, K. L.; Bakken, V.; Christiansen, O.; Dahle, P.; Dalskov, E. K.; Enevoldsen, T.; Fernandez, B.; Heiberg, H.; Hettema, H.; Jonsson, D.; Kirpekar, S.; Kobayashi, R.; Koch, H.; Mikkelsen, K. V.; Norman, P.; Packer, M. J.; Saue, T.; Taylor, P. R.; Vahtras, O. DALTON, an ab initio electronic structure program, Release 1.0; Norway, 1997.
-
-
-
-
20
-
-
0003423522
-
-
Nikolaides, C. A, Beck, D. R, Eds, Reidel: Dordrecht
-
Peyerimhoff, S. D.; Buenker, R. J. In Excited States in Chemistry; Nikolaides, C. A., Beck, D. R., Eds.; Reidel: Dordrecht, 1978; p 79.
-
(1978)
Excited States in Chemistry
, pp. 79
-
-
Peyerimhoff, S.D.1
Buenker, R.J.2
-
24
-
-
36849104729
-
-
Bagus, P. S.; Moser, C. M.; Goethals, P.; Verhagen, G. J. Chem. Phys. 1973, 58, 1886.
-
(1973)
J. Chem. Phys
, vol.58
, pp. 1886
-
-
Bagus, P.S.1
Moser, C.M.2
Goethals, P.3
Verhagen, G.4
-
28
-
-
33745337110
-
-
Polly, R.; Werner, H.-J.; Taylor, P. R. J. Chem. Phys. 2006, 124, 234107.
-
(2006)
J. Chem. Phys
, vol.124
, pp. 234107
-
-
Polly, R.1
Werner, H.-J.2
Taylor, P.R.3
-
32
-
-
0004067957
-
-
Schaefer, H. F, Ill, Ed, Plenum: New York
-
Bobrowic, F. B.; Goddard, W. A. In Methods of Electronic Structure Theory; Schaefer, H. F., Ill, Ed.; Plenum: New York, 1977; p 79.
-
(1977)
Methods of Electronic Structure Theory
, pp. 79
-
-
Bobrowic, F.B.1
Goddard, W.A.2
-
33
-
-
0002055197
-
-
Klein, D. J, Trinajstic, N, Eds, Elsevier: New York
-
Cooper, D. L.; Gerrat, J.; Raimondi, M. In Valence Bond Theory and Chemical Structure; Klein, D. J., Trinajstic, N., Eds.; Elsevier: New York, 1990; p 287.
-
(1990)
Valence Bond Theory and Chemical Structure
, pp. 287
-
-
Cooper, D.L.1
Gerrat, J.2
Raimondi, M.3
-
34
-
-
38349185619
-
-
Hiberty, P. C.; Humbel, S.; Byrman, C. P.; van Lenthe, J. H. J. Chem. Phys. 1994, 101, 407.
-
(1994)
J. Chem. Phys
, vol.101
, pp. 407
-
-
Hiberty, P.C.1
Humbel, S.2
Byrman, C.P.3
van Lenthe, J.H.4
-
35
-
-
38349129953
-
-
Special Issue, 90 Years of Chemical Bonding. J. Comput. Chem. 2007, 28.
-
Special Issue, 90 Years of Chemical Bonding. J. Comput. Chem. 2007, 28.
-
-
-
-
40
-
-
33644611684
-
-
Dykstra, C. E, Frenking, G, Kim, K. S, Scuseria, G. E, Eds, Elsevier: Amsterdam, Chapter 20
-
Nakano, H.; Nakajima, T.; Tsuneda, T.; Hirao, K. In Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 20.
-
(2005)
Theory and Applications of Computational Chemistry: The First 40 Years
-
-
Nakano, H.1
Nakajima, T.2
Tsuneda, T.3
Hirao, K.4
-
41
-
-
38349173908
-
-
Brandas, E. J, Kryachko, E. S, Eds, Kluwer Academic: Boston, Chapter 6
-
Clementi, E. In Fundamental Work of Quantum Chemistry; Brandas, E. J., Kryachko, E. S., Eds.; Kluwer Academic: Boston, 2003; Chapter 6.
-
(2003)
Fundamental Work of Quantum Chemistry
-
-
Clementi, E.1
-
58
-
-
38349087273
-
-
in preparation
-
Corongiu, G., in preparation.
-
-
-
Corongiu, G.1
-
63
-
-
38349095598
-
-
Slater, J. C. Theory of Molecules and Solids, 1, Electronic Structure of Molecules; McGraw-Hill: New York, 1963.
-
Slater, J. C. Theory of Molecules and Solids, Vol. 1, Electronic Structure of Molecules; McGraw-Hill: New York, 1963.
-
-
-
-
65
-
-
0004284191
-
-
Cooper, D. L, Ed, Elsevier: Amsterdam
-
Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002.
-
(2002)
Valence Bond Theory
-
-
-
72
-
-
33745781382
-
-
Dykstra, C. E, Frenking, G, Kim, K. S, Scuseria, G. E, Eds, Elsevier: Amsterdam, Chapter 39
-
Ehara, M.; Hasegawa, J.; Nakatsuji, H. In Theory and Applications of Computational Chemistry: The First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; Chapter 39.
-
(2005)
Theory and Applications of Computational Chemistry: The First 40 Years
-
-
Ehara, M.1
Hasegawa, J.2
Nakatsuji, H.3
-
74
-
-
54049116992
-
-
Mulliken, R. S, Ramsey, D. A, Hinze, J, Eds, The University of Chicago Press: Chicago, IL
-
Mulliken, R. S. In The Interpretation of Band Spectra, Part III; Mulliken, R. S., Ramsey, D. A., Hinze, J., Eds.; The University of Chicago Press: Chicago, IL, 1975.
-
(1975)
The Interpretation of Band Spectra, Part III
-
-
Mulliken, R.S.1
-
75
-
-
0033072593
-
-
Valderrama, E.; Ludeña, E. V.; Hinze, J. J. Chem. Phys. 1999, 110, 2343.
-
(1999)
J. Chem. Phys
, vol.110
, pp. 2343
-
-
Valderrama, E.1
Ludeña, E.V.2
Hinze, J.3
-
76
-
-
0030125534
-
-
Mok, D. K. W.; Neuman, R.; Handy, N. C. J. Phys. Chem. 1996, 100, 6225.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 6225
-
-
Mok, D.K.W.1
Neuman, R.2
Handy, N.C.3
-
77
-
-
33644983456
-
-
Bagus, P. S.; Broer, R.; Parmigiani, F. Chem. Phys. Lett. 2006, 421, 148.
-
(2006)
Chem. Phys. Lett
, vol.421
, pp. 148
-
-
Bagus, P.S.1
Broer, R.2
Parmigiani, F.3
-
79
-
-
0004179027
-
-
Springer-Verlag: New York
-
Gombas, P. Pseudopotential; Springer-Verlag: New York, 1967.
-
(1967)
Pseudopotential
-
-
Gombas, P.1
-
83
-
-
0003564877
-
-
Clementi, E, Ed, ESCOM: Leiden, Chapter 8
-
Clementi, E.; Corongiu, G.; Stradella, O. G. In MOTECC 1991; Clementi, E., Ed.; ESCOM: Leiden, 1991; Chapter 8.
-
(1991)
MOTECC 1991
-
-
Clementi, E.1
Corongiu, G.2
Stradella, O.G.3
-
85
-
-
36549093242
-
-
Kolos, W. K.; Szalewicz, K.; Monkhorst, H. J. J. Chem. Phys. 1986, 84, 3278.
-
(1986)
J. Chem. Phys
, vol.84
, pp. 3278
-
-
Kolos, W.K.1
Szalewicz, K.2
Monkhorst, H.J.3
-
87
-
-
34548415275
-
-
Kaledin, L. A.; Kaledin, A. L.; Heaven, M. C.; Bondybey, V. E. THEOCHEM 1999, 177, 461.
-
(1999)
THEOCHEM
, vol.177
, pp. 461
-
-
Kaledin, L.A.1
Kaledin, A.L.2
Heaven, M.C.3
Bondybey, V.E.4
-
88
-
-
38349106226
-
-
Suppl
-
Chase, M. W., Jr.; Davis, C. A.; Douney, C. A., Jr.; Frurip, D. J. R.; Donald, R.; Syverud, A. N. J. Phys. Chem. Data 1985, 14, Suppl. 1.
-
(1985)
J. Phys. Chem. Data
, vol.14
, Issue.1
-
-
Chase Jr., M.W.1
Davis, C.A.2
Douney Jr., C.A.3
Frurip, D.J.R.4
Donald, R.5
Syverud, A.N.6
-
89
-
-
0000631658
-
-
Urdhal, R. S.; Bao, Y.; Jacson, W. M. Chem. Phys. Lett. 1991, 178, 425.
-
(1991)
Chem. Phys. Lett
, vol.178
, pp. 425
-
-
Urdhal, R.S.1
Bao, Y.2
Jacson, W.M.3
-
93
-
-
0004036401
-
-
Lawley, K. P, Ed, John Wiley and Sons: New York
-
Roos, B. O. In Ab initio Methods in Quantum Chemistry, Part II; Lawley, K. P., Ed.; John Wiley and Sons: New York, 1987; p 399.
-
(1987)
Ab initio Methods in Quantum Chemistry, Part II
, pp. 399
-
-
Roos, B.O.1
-
94
-
-
33846627272
-
-
Su, P.; Song, L.; Wu, W.; Hiberty, P. C.; Shaik, S. J. Comput. Chem. 2007, 28, 185.
-
(2007)
J. Comput. Chem
, vol.28
, pp. 185
-
-
Su, P.1
Song, L.2
Wu, W.3
Hiberty, P.C.4
Shaik, S.5
-
95
-
-
38349183341
-
-
private communication
-
Bagus, P. S., private communication.
-
-
-
Bagus, P.S.1
-
101
-
-
0034295254
-
-
Larsen, H.; Olsen, J.; Jorgensen, P. J. Chem. Phys. 2000, 113, 6677.
-
(2000)
J. Chem. Phys
, vol.113
, pp. 6677
-
-
Larsen, H.1
Olsen, J.2
Jorgensen, P.3
-
107
-
-
0001925747
-
-
Broer, R.; Van Oosten, A. B.; Niewpoort, W. C. Rev. Solid State Sci. 1992, 5, 79.
-
(1992)
Rev. Solid State Sci
, vol.5
, pp. 79
-
-
Broer, R.1
Van Oosten, A.B.2
Niewpoort, W.C.3
-
108
-
-
9244240752
-
-
Fernandez Rico, J.; Lopez, R.; Ema, I.; Ramirez, G. J. Comput. Chem. 2004, 25, 1987.
-
(1987)
J. Comput. Chem
, vol.2004
, pp. 25
-
-
Fernandez Rico, J.1
Lopez, R.2
Ema, I.3
Ramirez, G.4
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