-
5
-
-
84990706268
-
-
Bouman, T. D.; Hansen, A. E.; Voigt, B.; Rettrup, S. Int. J. Quantum Chem. 1983, 23, 595.
-
(1983)
Int. J. Quantum Chem.
, vol.23
, pp. 595
-
-
Bouman, T.D.1
Hansen, A.E.2
Voigt, B.3
Rettrup, S.4
-
6
-
-
33646526859
-
-
Olsen, J.; Aa Jensen, H. J.; Jørgensen, P. J. Comput. Phys. 1988, 74, 265.
-
(1988)
J. Comput. Phys.
, vol.74
, pp. 265
-
-
Olsen, J.1
Aa Jensen, H.J.2
Jørgensen, P.3
-
7
-
-
0001651560
-
-
special issue for Huzinaga
-
Narita, S.; Shibuya, T. Can. J. Chem. 1992, 70, 296 (special issue for Huzinaga).
-
(1992)
Can. J. Chem.
, vol.70
, pp. 296
-
-
Narita, S.1
Shibuya, T.2
-
8
-
-
0001634490
-
-
Weiss, H.; Ahlrichs, R.; Häser, M. J. Chem. Phys. 1993, 99, 1262.
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 1262
-
-
Weiss, H.1
Ahlrichs, R.2
Häser, M.3
-
9
-
-
36449005638
-
-
Ochsenfeld, C.; Gauss, J.; Ahlrichs, R. J. Chem. Phys. 1995,103, 7401.
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 7401
-
-
Ochsenfeld, C.1
Gauss, J.2
Ahlrichs, R.3
-
10
-
-
0001734807
-
-
Ågren, H.; Vahtras, O.; Koch, H.; Jffrgensen, P.; Helgaker, T. J. Chem. Phys. 1993,98, 6417.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 6417
-
-
Ågren, H.1
Vahtras, O.2
Koch, H.3
Jffrgensen, P.4
Helgaker, T.5
-
11
-
-
0038958586
-
-
Koch, H.; Ågren, H.; Jorgensen, P.; Helgaker, T.; Aa Jensen, H. J. Chem. Phys. 1993, 172, 13.
-
(1993)
J. Chem. Phys.
, vol.172
, pp. 13
-
-
Koch, H.1
Ågren, H.2
Jorgensen, P.3
Helgaker, T.4
Aa Jensen, H.5
-
12
-
-
0343594146
-
-
Zakrzewski, V. G.; Dolgounitcheva, O.; Ortiz, J. V. Int. J. Quantum Chem., Quantum Chem. Symp. 1996, 30, 29.
-
(1996)
Int. J. Quantum Chem., Quantum Chem. Symp.
, vol.30
, pp. 29
-
-
Zakrzewski, V.G.1
Dolgounitcheva, O.2
Ortiz, J.V.3
-
13
-
-
0032533083
-
-
Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 709, 8218.
-
(1998)
J. Chem. Phys.
, vol.709
, pp. 8218
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
18
-
-
33645918031
-
-
SPHERICA is an ab initio quantum chemical program package developed mainly by T. Yanai in Prof. K. Hirao's laboratory at the University of Tokyo
-
SPHERICA is an ab initio quantum chemical program package developed mainly by T. Yanai in Prof. K. Hirao's laboratory at the University of Tokyo.
-
-
-
-
19
-
-
84893169025
-
-
GAMESS
-
Schmidt, M. VV.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 14, 1347-1363 (GAMESS).
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347-1363
-
-
Schmidt, M.V.V.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.J.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
23
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb; M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelii, C; Adamo, C; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D, K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelii, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
25
-
-
11744283687
-
-
(STO-3G).
-
Hehre, W. J.; Stewart, R. F.; Pople, J. A. J. Chem. Phys. 1969,51, 2657-2664 (STO-3G).
-
(1969)
J. Chem. Phys.
, vol.51
, pp. 2657-2664
-
-
Hehre, W.J.1
Stewart, R.F.2
Pople, J.A.3
-
27
-
-
0001869942
-
-
Shaefer, H. F., Ill, Ed.; Plenum Press: New York, (Dunning Hay)
-
Dunning, T. H., Jr.; Hay, P. J. In Methods of Electronic Structure Theory; Shaefer, H. F., Ill, Ed.; Plenum Press: New York, 1977; pp 1-27 (Dunning Hay).
-
(1977)
Methods of Electronic Structure Theory
, pp. 1-27
-
-
Dunning Jr., T.H.1
Hay, P.J.2
-
28
-
-
0042106817
-
-
atomic natural orbital
-
Widmark, P. O.; Malmqvist, P. A.; Roos, B. O. Theor. Chim. Ada 1990, 77, 291 (atomic natural orbital). .
-
(1990)
Theor. Chim. Ada
, vol.77
, pp. 291
-
-
Widmark, P.O.1
Malmqvist, P.A.2
Roos, B.O.3
-
29
-
-
33645918343
-
-
Gordon and Breach Science Publishers: Takarazuka, Japan, in press (special issue for the International Workshop on Molecular Design of Photonic Materials)
-
Sekino, H.; Yanai, T.; Hirao, K. Nonlinear Optics; Gordon and Breach Science Publishers: Takarazuka, Japan, in press (special issue for the International Workshop on Molecular Design of Photonic Materials).
-
Nonlinear Optics
-
-
Sekino, H.1
Yanai, T.2
Hirao, K.3
-
30
-
-
33645927364
-
-
To be published
-
To be published.
-
-
-
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