-
2
-
-
36549100024
-
-
H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. Aa. Jensen, T. Helgaker, and P. Jørgensen, ibid. 93, 3345 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3333
-
-
Koch, H.1
Jørgensen, P.2
-
3
-
-
0001212624
-
-
H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990); H. Koch, H. J. Aa. Jensen, T. Helgaker, and P. Jørgensen, ibid. 93, 3345 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 3345
-
-
Koch, H.1
Jensen, H.J.Aa.2
Helgaker, T.3
Jørgensen, P.4
-
4
-
-
33646852587
-
-
U. Kaldor, Theor. Chim. Acta 80, 427 (1991); C. M. L. Rittby and R. J. Bartlett, ibid. 80, 469 (1991).
-
(1991)
Theor. Chim. Acta
, vol.80
, pp. 427
-
-
Kaldor, U.1
-
9
-
-
84987143376
-
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
-
(1984)
Int. J. Quantum Chem., Symp.
, vol.18
, pp. 255
-
-
Sekino, H.1
Bartlett, R.J.2
-
10
-
-
4243864319
-
-
H. Sekino and R. J. Bartlett, Int. J. Quantum Chem., Symp. 18, 255 (1984); J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989).
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 57
-
-
Geertsen, J.1
Rittby, M.2
Bartlett, R.J.3
-
14
-
-
0000622320
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 356
-
-
Stanton, J.F.1
Huang, C.M.2
Szalay, P.G.3
-
15
-
-
0001230753
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1996)
J. Chem. Phys.
, vol.104
, pp. 9859
-
-
Stanton, J.F.1
Gauss, J.2
-
16
-
-
0000818137
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6979
-
-
Watts, J.D.1
Gwaltney, S.R.2
Bartlett, R.J.3
-
17
-
-
0000419214
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 6051
-
-
Del Bene, J.E.1
Watts, J.D.2
Bartlett, R.J.3
-
18
-
-
0001232508
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1997)
Spectrochim. Acta A
, vol.53
, pp. 1153
-
-
Stanton, J.F.1
Gauss, J.2
-
19
-
-
0001128629
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 3987
-
-
Christiansen, O.1
Stanton, J.F.2
Gauss, J.3
-
20
-
-
0032522285
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3423
-
-
Christiansen, O.1
Jørgensen, P.2
-
21
-
-
0001217483
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 6790
-
-
Gwaltney, S.R.1
Bartlett, R.J.2
-
22
-
-
0000249531
-
-
J. F. Stanton, C. M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994); J. F. Stanton and J. Gauss, ibid. 104, 9859 (1996); J. D. Watts, S. R. Gwaltney, and R. J. Bartlett, ibid. 105, 6979 (1996); J. E. Del Bene, J. D. Watts, and R. J. Bartlett, ibid. 106, 6051 (1997); J. F. Stanton and J. Gauss, Spectrochim. Acta A 53, 1153 (1997); O. Christiansen, J. F. Stanton, and J. Gauss, J. Chem. Phys. 108, 3987 (1998); O. Christiansen and P. Jørgensen, J. Am. Chem. Soc. 120, 3423 (1998); S. R. Gwaltney and R. J. Bartlett, J. Chem. Phys. 108, 6790 (1998); O. Christiansen, J. Gauss, J. F. Stanton, and P. Jørgensen, ibid. 111, 525 (1999).
-
(1999)
J. Chem. Phys.
, vol.111
, pp. 525
-
-
Christiansen, O.1
Gauss, J.2
Stanton, J.F.3
Jørgensen, P.4
-
23
-
-
58149324359
-
-
H. Koch, O. Christiansen, P. Jørgensen, and J. Olsen, Chem. Phys. Lett. 244, 75 (1994).
-
(1994)
Chem. Phys. Lett.
, vol.244
, pp. 75
-
-
Koch, H.1
Christiansen, O.2
Jørgensen, P.3
Olsen, J.4
-
24
-
-
0012753616
-
-
J. F. Stanton, J. Gauss, N. Ishikawa, and M. Head-Gordon, J. Chem. Phys. 103, 4160 (1995).
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 4160
-
-
Stanton, J.F.1
Gauss, J.2
Ishikawa, N.3
Head-Gordon, M.4
-
26
-
-
0030598733
-
-
J. D. Watts and R. J. Bartlett, Chem. Phys. Lett. 233, 81 (1995); 258, 581 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.258
, pp. 581
-
-
-
27
-
-
0000298163
-
-
H. Koch, O. Christiansen, P. Jørgensen, A. S. de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997); O. Christiansen, H. Koch, and P. Jørgensen, ibid. 105, 1451 (1996).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1808
-
-
Koch, H.1
Christiansen, O.2
Jørgensen, P.3
De Merás, A.S.4
Helgaker, T.5
-
28
-
-
0000746810
-
-
H. Koch, O. Christiansen, P. Jørgensen, A. S. de Merás, and T. Helgaker, J. Chem. Phys. 106, 1808 (1997); O. Christiansen, H. Koch, and P. Jørgensen, ibid. 105, 1451 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 1451
-
-
Christiansen, O.1
Koch, H.2
Jørgensen, P.3
-
29
-
-
0001499394
-
-
J. F. Stanton, J. Chem. Phys. 99, 8840 (1993); J. F. Stanton and J. Gauss, ibid. 100, 4695 (1994); J. F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 8840
-
-
Stanton, J.F.1
-
30
-
-
36449009471
-
-
J. F. Stanton, J. Chem. Phys. 99, 8840 (1993); J. F. Stanton and J. Gauss, ibid. 100, 4695 (1994); J. F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995).
-
(1994)
J. Chem. Phys.
, vol.100
, pp. 4695
-
-
Stanton, J.F.1
Gauss, J.2
-
31
-
-
34249758598
-
-
J. F. Stanton, J. Chem. Phys. 99, 8840 (1993); J. F. Stanton and J. Gauss, ibid. 100, 4695 (1994); J. F. Stanton and J. Gauss, Theor. Chim. Acta 91, 267 (1995).
-
(1995)
Theor. Chim. Acta
, vol.91
, pp. 267
-
-
Stanton, J.F.1
Gauss, J.2
-
32
-
-
0001195357
-
-
O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, and A. S. de Merás, J. Chem. Phys. 105, 6921 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6921
-
-
Christiansen, O.1
Koch, H.2
Halkier, A.3
Jørgensen, P.4
Helgaker, T.5
De Merás, A.S.6
-
34
-
-
0030573087
-
-
P. G. Szalay, G. Fogarasi, and L. Nemes, Chem. Phys. Lett. 263, 91 (1996); P. G. Szalay, J. Chem. Phys. 105, 2735 (1996).
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 91
-
-
Szalay, P.G.1
Fogarasi, G.2
Nemes, L.3
-
35
-
-
0001325284
-
-
P. G. Szalay, G. Fogarasi, and L. Nemes, Chem. Phys. Lett. 263, 91 (1996); P. G. Szalay, J. Chem. Phys. 105, 2735 (1996).
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 2735
-
-
Szalay, P.G.1
-
36
-
-
0000108878
-
-
O. Hampe, G. Koretsky, M. Gegenheimer, C. Huber, M. M. Kappes, and J. Gauss, J. Chem. Phys. 107, 7085 (1997).
-
(1997)
J. Chem. Phys.
, vol.107
, pp. 7085
-
-
Hampe, O.1
Koretsky, G.2
Gegenheimer, M.3
Huber, C.4
Kappes, M.M.5
Gauss, J.6
-
45
-
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85037514161
-
-
note
-
It should be noted that both the number of projected Schrödinger and spin equations equals the number of amplitudes in the cluster operator and, thus, the complete set of equations contains redundancies which must be eliminated. For the untruncated as well as for the closed-shell case, the simplest solution is to ignore the projected spin equations, as those are automatically fulfilled as soon as the projected Schrödinger equations holds. This solution, however, is not entirely satisfying (though used in the traditional spin-orbital CC approaches such as UHF-CC or ROHF-CC) for open-shell systems, as for these cases the projected spin equations do not automatically hold with the solution of the corresponding projected energy equations.
-
-
-
-
46
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85037516946
-
-
For a detailed proof, see the Appendix of Ref. 27.
-
For a detailed proof, see the Appendix of Ref. 27.
-
-
-
-
47
-
-
85037503719
-
-
note
-
p in order to exploit the spin equations.
-
-
-
-
50
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84990669584
-
-
J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem., Symp. 26, 879 (1992).
-
(1992)
Int. J. Quantum Chem., Symp.
, vol.26
, pp. 879
-
-
Stanton, J.F.1
Gauss, J.2
Watts, J.D.3
Lauderdale, W.J.4
Bartlett, R.J.5
-
51
-
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85037517197
-
-
note
-
4) with N as the number of basis functions.
-
-
-
-
54
-
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0030123830
-
-
The same double excitations have been found essential to be included in the single CI description of the excited states of open shell molecules by Maurice and Head-Gordon [D. Maurice and M. Head-Gordon, J. Phys. Chem. 100, 6131 (1996)].
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 6131
-
-
Maurice, D.1
Head-Gordon, M.2
-
55
-
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84990642394
-
-
- states have been used in all excited state calculations. All calculations have been carried out using version 5.5 of the COLUMBUS suite of codes [R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J.-G. Zhao, Int. J. Quantum Chem. S22, 149 (1988)].
-
(1988)
Int. J. Quantum Chem.
, vol.S22
, pp. 149
-
-
Shepard, R.1
Shavitt, I.2
Pitzer, R.M.3
Comeau, D.C.4
Pepper, M.5
Lischka, H.6
Szalay, P.G.7
Ahlrichs, R.8
Brown, F.B.9
Zhao, J.-G.10
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