-
1
-
-
0042977504
-
-
RMPHAT 0034-6861,. 10.1103/RevModPhys.32.179
-
C. C. Roothaan, Rev. Mod. Phys. RMPHAT 0034-6861 32, 179 (1960). 10.1103/RevModPhys.32.179
-
(1960)
Rev. Mod. Phys.
, vol.32
, pp. 179
-
-
Roothaan, C.C.1
-
2
-
-
33751563553
-
Koopmans' theorem in the ROHF method: Canonical form for the Hartree-Fock Hamiltonian
-
DOI 10.1063/1.2393223
-
B. N. Plakhutin, E. V. Gorelik, and N. N. Breslavskaya, J. Chem. Phys. JCPSA6 0021-9606 125, 204110 (2006). 10.1063/1.2393223 (Pubitemid 44847666)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.20
, pp. 204110
-
-
Plakhutin, B.N.1
Gorelik, E.V.2
Breslavskaya, N.N.3
-
3
-
-
62949170754
-
-
JMCHEG 0259-9791,. 10.1007/s10910-008-9396-1
-
B. N. Plakhutin and E. R. Davidson, J. Math. Chem. JMCHEG 0259-9791 45, 859 (2009). 10.1007/s10910-008-9396-1
-
(2009)
J. Math. Chem.
, vol.45
, pp. 859
-
-
Plakhutin, B.N.1
Davidson, E.R.2
-
5
-
-
77952715196
-
-
JCPSA6 0021-9606,. 10.1063/1.3418615
-
E. R. Davidson and B. N. Plakhutin, J. Chem. Phys. JCPSA6 0021-9606 132, 184110 (2010). 10.1063/1.3418615
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 184110
-
-
Davidson, E.R.1
Plakhutin, B.N.2
-
7
-
-
3342906428
-
-
JCPSA6 0021-9606,. 10.1063/1.1740120
-
J. A. Pople and R. K. Nesbet, J. Chem. Phys. JCPSA6 0021-9606 22, 571 (1954). 10.1063/1.1740120
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 571
-
-
Pople, J.A.1
Nesbet, R.K.2
-
8
-
-
70349628969
-
-
JCPSA6 0021-9606,. 10.1063/1.3237029
-
T. Tsuchimochi and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 131, 121102 (2009). 10.1063/1.3237029
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 121102
-
-
Tsuchimochi, T.1
Scuseria, G.E.2
-
9
-
-
77958105894
-
-
JCPSA6 0021-9606,. 10.1063/1.3490478
-
T. Tsuchimochi, T. M. Henderson, G. E. Scuseria, and A. Savin, J. Chem. Phys. JCPSA6 0021-9606 133, 134108 (2010). 10.1063/1.3490478
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 134108
-
-
Tsuchimochi, T.1
Henderson, T.M.2
Scuseria, G.E.3
Savin, A.4
-
10
-
-
0001126914
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(89)85013-4
-
N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Trucks, Chem. Phys. Lett. CHPLBC 0009-2614 164, 185 (1989). 10.1016/0009- 2614(89)85013-4
-
(1989)
Chem. Phys. Lett.
, vol.164
, pp. 185
-
-
Handy, N.C.1
Pople, J.A.2
Head-Gordon, M.3
Raghavachari, K.4
Trucks, G.W.5
-
11
-
-
0002660075
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(91)90478-R
-
W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. CHPLBC 0009-2614 187, 21 (1991). 10.1016/0009-2614(91)90478-R
-
(1991)
Chem. Phys. Lett.
, vol.187
, pp. 21
-
-
Lauderdale, W.J.1
Stanton, J.F.2
Gauss, J.3
Watts, J.D.4
Bartlett, R.J.5
-
12
-
-
0001319487
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(91)85118-G
-
P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. CHPLBC 0009-2614 186, 130 (1991). 10.1016/S0009-2614(91)85118- G
-
(1991)
Chem. Phys. Lett.
, vol.186
, pp. 130
-
-
Knowles, P.J.1
Andrews, J.S.2
Amos, R.D.3
Handy, N.C.4
Pople, J.A.5
-
13
-
-
0001605351
-
-
CHPLBC 0009-2614,. 10.1016/0009-2614(91)90405-X
-
J. S. Andrews, D. Jayatilaka, R. G. A. Bone, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. CHPLBC 0009-2614 183, 423 (1991). 10.1016/0009-2614(91)90405- X
-
(1991)
Chem. Phys. Lett.
, vol.183
, pp. 423
-
-
Andrews, J.S.1
Jayatilaka, D.2
Bone, R.G.A.3
Handy, N.C.4
Amos, R.D.5
-
14
-
-
3643114912
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(91)85057-4
-
R. D. Amos, J. S. Andrews, N. C. Handy, and P. J. Knowles, Chem. Phys. Lett. CHPLBC 0009-2614 185, 256 (1991). 10.1016/S0009-2614(91)85057-4
-
(1991)
Chem. Phys. Lett.
, vol.185
, pp. 256
-
-
Amos, R.D.1
Andrews, J.S.2
Handy, N.C.3
Knowles, P.J.4
-
15
-
-
4344592936
-
-
IJQCB2 0020-7608,. 10.1002/qua.10851
-
V. N. Glushkov, Int. J. Quantum Chem. IJQCB2 0020-7608 99, 236 (2004). 10.1002/qua.10851
-
(2004)
Int. J. Quantum Chem.
, vol.99
, pp. 236
-
-
Glushkov, V.N.1
-
16
-
-
36849122209
-
-
JCPSA6 0021-9606,. 10.1063/1.1724913
-
J. E. Harriman, J. Chem. Phys. JCPSA6 0021-9606 40, 2827 (1964). 10.1063/1.1724913
-
(1964)
J. Chem. Phys.
, vol.40
, pp. 2827
-
-
Harriman, J.E.1
-
17
-
-
4344690203
-
-
LAAPAW 0024-3795,. 10.1016/j.laa.2004.04.014
-
V. Rabanovich, Linear Algebr. Appl. LAAPAW 0024-3795 390, 137 (2004). 10.1016/j.laa.2004.04.014
-
(2004)
Linear Algebr. Appl.
, vol.390
, pp. 137
-
-
Rabanovich, V.1
-
18
-
-
0000203351
-
-
PRLTAO 0031-9007,. 10.1103/PhysRevLett.72.2981
-
V. Bach, E. H. Lieb, M. Loss, and J. P. Solovej, Phys. Rev. Lett. PRLTAO 0031-9007 72, 2981 (1994). 10.1103/PhysRevLett.72.2981
-
(1994)
Phys. Rev. Lett.
, vol.72
, pp. 2981
-
-
Bach, V.1
Lieb, E.H.2
Loss, M.3
Solovej, J.P.4
-
19
-
-
0003912310
-
-
Revision G.01 (Gaussian, Inc., Wallingford, CT)
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, Gaussian Development Version, Revision G.01 (Gaussian, Inc., Wallingford, CT, 2007).
-
(2007)
Gaussian Development Version
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
20
-
-
77958101513
-
-
See supplementary material at E-JCPSA6-133-006040 for number of SCF cycles to converge, HOMO energies of open-shell systems, and additional orbital energies.
-
See supplementary material at http://dx.doi.org/10.1063/1.3503173 E-JCPSA6-133-006040 for number of SCF cycles to converge, HOMO energies of open-shell systems, and additional orbital energies.
-
-
-
-
21
-
-
22244474611
-
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
-
DOI 10.1063/1.476538, PII S0021960698025197
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 109, 42 (1998). 10.1063/1.476538 (Pubitemid 128678798)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.1
, pp. 42-55
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
22
-
-
0003508707
-
-
JCPSA6 0021-9606,. 10.1063/1.1669970
-
R. McWeeny and G. Diercksen, J. Chem. Phys. JCPSA6 0021-9606 49, 4852 (1968). 10.1063/1.1669970
-
(1968)
J. Chem. Phys.
, vol.49
, pp. 4852
-
-
McWeeny, R.1
Diercksen, G.2
-
24
-
-
0001260561
-
-
CHPLBC 0009-2614,. 10.1016/S0009-2614(99)01149-5
-
S. Hirata and M. Head-Gordon, Chem. Phys. Lett. CHPLBC 0009-2614 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 291
-
-
Hirata, S.1
Head-Gordon, M.2
|