-
4
-
-
0347007668
-
-
Feller, D. J Chem Phys 1992, 96, 6104-6114.
-
(1992)
J Chem Phys
, vol.96
, pp. 6104-6114
-
-
Feller, D.1
-
6
-
-
4143095330
-
-
Kendall, R. A.; Dunning, Jr., T. H.; Harrison, R. J. J Chem Phys 1992, 96, 6796-6806.
-
(1992)
J Chem Phys
, vol.96
, pp. 6796-6806
-
-
Kendall, R.A.1
Dunning T.H., Jr.2
Harrison, R.J.3
-
9
-
-
0041536947
-
-
Wilson, A. K.; van Mourik, T.; Dunning, Jr., T. H. J Mol Struct (Theochem) 1996, 388, 339-349.
-
(1996)
J Mol Struct (Theochem)
, vol.388
, pp. 339-349
-
-
Wilson, A.K.1
Van Mourik, T.2
Dunning T.H., Jr.3
-
10
-
-
0000916823
-
-
van Mourik, T.; Wilson, A. K.; Dunning, Jr., T. H. Mol Phys 1999, 96, 529-547.
-
(1999)
Mol Phys
, vol.96
, pp. 529-547
-
-
Van Mourik, T.1
Wilson, A.K.2
Dunning T.H., Jr.3
-
16
-
-
77956720609
-
-
van Mourik, T.; Wilson, A. K.; Peterson, K. A.; Woon, D. E.; Dunning, Jr., T. H. Adv Quant Chem 1999, 31, 105-135.
-
(1999)
Adv Quant Chem
, vol.31
, pp. 105-135
-
-
Van Mourik, T.1
Wilson, A.K.2
Peterson, K.A.3
Woon, D.E.4
Dunning T.H., Jr.5
-
18
-
-
36149019045
-
-
(b) Brueckner, K. A. Phys Rev 1955, 97, 1353-1366.
-
(1955)
Phys Rev
, vol.97
, pp. 1353-1366
-
-
Brueckner, K.A.1
-
22
-
-
84986444438
-
-
(f) Pople, J. A.; Binkley, J. S.; Seeger, R. Int J Quant Chem Symp 1976, 10, 1-19.
-
(1976)
Int J Quant Chem Symp
, vol.10
, pp. 1-19
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
24
-
-
0000649832
-
-
(h) Krishnan, R.; Frisch, M. J.; Pople, J. A. J Chem Phys 1980, 72, 4244-4247.
-
(1980)
J Chem Phys
, vol.72
, pp. 4244-4247
-
-
Krishnan, R.1
Frisch, M.J.2
Pople, J.A.3
-
25
-
-
85022733707
-
-
(i) Frisch, M. J.; Krishnan, R.; Pople, J. A. Chem Phys Lett 1980, 75, 66-68.
-
(1980)
Chem Phys Lett
, vol.75
, pp. 66-68
-
-
Frisch, M.J.1
Krishnan, R.2
Pople, J.A.3
-
28
-
-
0010801859
-
-
(l) Bartlett, R. J.; Sekino, H.; Purvis, G. D. Chem Phys Lett 1983, 98, 66-71.
-
(1983)
Chem Phys Lett
, vol.98
, pp. 66-71
-
-
Bartlett, R.J.1
Sekino, H.2
Purvis, G.D.3
-
30
-
-
0001177596
-
-
(a) Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem Phys 1980, 48, 157-173.
-
(1980)
Chem Phys
, vol.48
, pp. 157-173
-
-
Roos, B.O.1
Taylor, P.R.2
Siegbahn, P.E.M.3
-
33
-
-
49749176027
-
-
(a) Coester, F. Nucl Phys 1958, 7, 421-424.
-
(1958)
Nucl Phys
, vol.7
, pp. 421-424
-
-
Coester, F.1
-
35
-
-
50549162651
-
-
(c) Kümmel, H. Nucl Phys 1961, 22, 177-183.
-
(1961)
Nucl Phys
, vol.22
, pp. 177-183
-
-
Kümmel, H.1
-
36
-
-
0001392512
-
-
(d) Cizek, J. J Chem Phys 1966, 45, 4256-4266.
-
(1966)
J Chem Phys
, vol.45
, pp. 4256-4266
-
-
Cizek, J.1
-
41
-
-
0000799457
-
-
(i) Sosa, C.; Noga, J.; Bartlett, R. J. J Chem Phys 1988, 88, 5974-5976.
-
(1988)
J Chem Phys
, vol.88
, pp. 5974-5976
-
-
Sosa, C.1
Noga, J.2
Bartlett, R.J.3
-
44
-
-
0006244148
-
-
(l) Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem Phys Lett 1989, 157, 479-483.
-
(1989)
Chem Phys Lett
, vol.157
, pp. 479-483
-
-
Raghavachari, K.1
Trucks, G.W.2
Pople, J.A.3
Head-Gordon, M.4
-
47
-
-
0002745201
-
-
Hampel, C.; Peterson, K. A.; Werner, H.-J. Chem Phys Lett 1992, 190, 1-12.
-
(1992)
Chem Phys Lett
, vol.190
, pp. 1-12
-
-
Hampel, C.1
Peterson, K.A.2
Werner, H.-J.3
-
53
-
-
4243308896
-
-
Dunham, J. L. Phys Rev 1932, 41, 713-720.
-
(1932)
Phys Rev
, vol.41
, pp. 713-720
-
-
Dunham, J.L.1
-
55
-
-
36449001370
-
-
Knowles, P. J.; Hempel, C.; Werner, H.-J. J Chem Phys 1993, 99, 5219-5227.
-
(1993)
J Chem Phys
, vol.99
, pp. 5219-5227
-
-
Knowles, P.J.1
Hempel, C.2
Werner, H.-J.3
-
56
-
-
0002660075
-
-
Lauerdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Chem Phys Lett 1991, 187, 21-28.
-
(1991)
Chem Phys Lett
, vol.187
, pp. 21-28
-
-
Lauerdale, W.J.1
Stanton, J.F.2
Gauss, J.3
Watts, J.D.4
Bartlett, R.J.5
-
57
-
-
84990727087
-
-
Almlöf, J.; DeLeeuw, B. J.; Taylor, P. R.; Bauschlicher, Jr., C. W.; Siegbahn, P. Int J Quant Chem Symp 1989, 23, 345-354.
-
(1989)
Int J Quant Chem Symp
, vol.23
, pp. 345-354
-
-
Almlöf, J.1
Deleeuw, B.J.2
Taylor, P.R.3
Bauschlicher C.W., Jr.4
Siegbahn, P.5
-
59
-
-
36449000060
-
-
Peterson, K. A.; Kendall, R. A.; Dunning, Jr., T. H. J Chem Phys 1993, 99, 1930-1944.
-
(1993)
J Chem Phys
, vol.99
, pp. 1930-1944
-
-
Peterson, K.A.1
Kendall, R.A.2
Dunning T.H., Jr.3
-
60
-
-
0000561826
-
-
Peterson, K. A.; Kendall, R. A.; Dunning, Jr., T. H. J Chem Phys 1993, 99, 9790-9805.
-
(1993)
J Chem Phys
, vol.99
, pp. 9790-9805
-
-
Peterson, K.A.1
Kendall, R.A.2
Dunning T.H., Jr.3
-
61
-
-
85037493524
-
-
note
-
MOLPRO 96 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. A. Peterson, R. M. Pitzer, E.-A. Reinsch, A. J. Stone, P. R. Taylor.
-
-
-
-
62
-
-
85037494826
-
-
note
-
ACES II is a computational chemistry package especially designed for CC and MBPT energy and gradient calculations. Elements of this package are the SCF, integral transformation, correlation energy, and gradient programs, written by A. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauerdale, and R. J. Bartlett; the VMOL integral and VPROPS property integral programs written by P. R. Taylor and L. Almlöf; a modified version of the integral derivative program ABA
-
-
-
-
63
-
-
85037499702
-
-
note
-
CUS written by T. Helgaker, H. J. Jensen, P. Jørensen, J. Olsen, and P. R. Taylor; and the geometry optimization and vibrational analysis package written by J. F. Stanton and D. E. Bernholdt.
-
-
-
-
66
-
-
5844224708
-
-
Visscher, L.; Styszyński, J.; Nieuwpoort, W. C. J Chem Phys 1996, 105, 1987-1994.
-
(1996)
J Chem Phys
, vol.105
, pp. 1987-1994
-
-
Visscher, L.1
Styszyński, J.2
Nieuwpoort, W.C.3
-
71
-
-
85037497427
-
-
to be published
-
Peterson, K. A., to be published.
-
-
-
Peterson, K.A.1
-
76
-
-
0000616460
-
-
Dolg, M. Mol Phys 1996, 88, 1645-1655.
-
(1996)
Mol Phys
, vol.88
, pp. 1645-1655
-
-
Dolg, M.1
-
78
-
-
25544455524
-
-
Ahlrichs, R.; Bär, M.; Plitt, H. S.; Schnöckel, H. Chem Phys Lett 1989, 161, 179-184.
-
(1989)
Chem Phys Lett
, vol.161
, pp. 179-184
-
-
Ahlrichs, R.1
Bär, M.2
Plitt, H.S.3
Schnöckel, H.4
-
80
-
-
0001391928
-
-
de Brouckère, G.; Feller, D.; Koot, J. J. A.; Berthier, G. Phys B At Mol Opt Phys 1992, 25, 4433-4445.
-
(1992)
Phys B At Mol Opt Phys
, vol.25
, pp. 4433-4445
-
-
De Brouckère, G.1
Feller, D.2
Koot, J.J.A.3
Berthier, G.4
-
81
-
-
0005744966
-
-
Stevens, W. J.; Basch, H.; Krauss, M. J Chem Phys 1984, 81, 6026-6033.
-
(1984)
J Chem Phys
, vol.81
, pp. 6026-6033
-
-
Stevens, W.J.1
Basch, H.2
Krauss, M.3
-
83
-
-
0009718858
-
-
Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor Chim Acta 1991, 79, 419-432.
-
(1991)
Theor Chim Acta
, vol.79
, pp. 419-432
-
-
Widmark, P.-O.1
Persson, B.J.2
Roos, B.O.3
-
84
-
-
0006898280
-
-
de Brouckère, G.; Feller, D.; Brion, J. Phys B At Mol Opt Phys 1994, 27, 1657-1670.
-
(1994)
Phys B At Mol Opt Phys
, vol.27
, pp. 1657-1670
-
-
De Brouckère, G.1
Feller, D.2
Brion, J.3
-
85
-
-
0001246313
-
-
van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem Rev 1994, 94, 1873-1885.
-
(1994)
Chem Rev
, vol.94
, pp. 1873-1885
-
-
Van Duijneveldt, F.B.1
Van Duijneveldt-van De Rijdt, J.G.C.M.2
Van Lenthe, J.H.3
|