-
1
-
-
0041401966
-
-
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
-
(1991)
J. Chem. Phys.
, vol.94
, pp. 7221
-
-
Curtiss, L.A.1
Raghavachari, K.2
Trucks, G.W.3
Pople, J.A.4
-
2
-
-
0000142072
-
-
For reviews see, in edited by S. R. Langhoff Kluwer Academic, Netherlands
-
For reviews see, L. A. Curtiss and K. Raghavachari, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Netherlands, 1995), p. 139;
-
(1995)
Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy
, pp. 139
-
-
Curtiss, L.A.1
Raghavachari, K.2
-
4
-
-
36549094943
-
-
J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 5622
-
-
Pople, J.A.1
Head-Gordon, M.2
Fox, D.J.3
Raghavachari, K.4
Curtiss, L.A.5
-
5
-
-
0000664876
-
-
L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
-
(1990)
J. Chem. Phys.
, vol.93
, pp. 2537
-
-
Curtiss, L.A.1
Jones, C.2
Trucks, G.W.3
Raghavachari, K.4
Pople, J.A.5
-
6
-
-
0000109748
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997).
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 1063
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Pople, J.A.4
-
7
-
-
22244474611
-
-
L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 109, 42 (1998).
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 42
-
-
Curtiss, L.A.1
Redfern, P.C.2
Raghavachari, K.3
Pople, J.A.4
-
8
-
-
0003399528
-
-
Wiley, New York
-
W. J. Hehre, L. Radom, J. A. Pople, and P. von R. Schleyer, Ab Initio Molecular Orbital Theory (Wiley, New York, 1987).
-
(1987)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Radom, L.2
Pople, J.A.3
Schleyer, P.V.R.4
-
10
-
-
33645949559
-
-
(b)
-
(b) M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
-
(1982)
J. Chem. Phys.
, vol.77
, pp. 3654
-
-
Francl, M.M.1
Pietro, W.J.2
Hehre, W.J.3
Binkley, J.S.4
Gordon, M.S.5
Defrees, D.J.6
Pople, J.A.7
-
11
-
-
84983920787
-
-
J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. Defrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F. Hout, and W. J. Hehre, Int. J. Quantum Chem. 15, 269 (1981).
-
(1981)
Int. J. Quantum Chem.
, vol.15
, pp. 269
-
-
Pople, J.A.1
Schlegel, H.B.2
Krishnan, R.3
Defrees, D.J.4
Binkley, J.S.5
Frisch, M.J.6
Whiteside, R.A.7
Hout, R.F.8
Hehre, W.J.9
-
15
-
-
84986468715
-
-
(b)
-
(b) T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v R. Schleyer, J. Comput. Chem. 4, 294 (1983).
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
19
-
-
22244468596
-
-
The G3large basis set can be downloaded from the website. The G3 total energies of the molecules in the G2/97 test set are also available from this website
-
The G3large basis set can be downloaded from the website http://chemistry.anl.gov/compmat/g3theory.htm. The G3 total energies of the molecules in the G2/97 test set are also available from this website.
-
-
-
-
20
-
-
22244479924
-
-
The 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets use six Cartesian d-functions (6d) while the G3large basis set uses five "pure" d-functions (5d) as in 6-311G(d). Both the 6-31G(2df,p) and G3large basis sets use a "pure" 7f set
-
The 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets use six Cartesian d-functions (6d) while the G3large basis set uses five "pure" d-functions (5d) as in 6-311G(d). Both the 6-31G(2df,p) and G3large basis sets use a "pure" 7f set.
-
-
-
-
23
-
-
36549091806
-
-
G. A. Petersson, A. Bennett, T. G. Tensfeldt, M. A. Al-Laham, W. A. Shirley, and J. Mantzaris, 89, 2193 (1988);
-
(1988)
J. Chem. Phys.
, vol.89
, pp. 2193
-
-
Petersson, G.A.1
Bennett, A.2
Tensfeldt, T.G.3
Al-Laham, M.A.4
Shirley, W.A.5
Mantzaris, J.6
-
26
-
-
0031285836
-
-
K. A. Peterson, A. K. Wilson, D. E. Woon, and T. H. Dunning, Jr., Theor. Chem. Acc. 97, 251 (1997).
-
(1997)
Theor. Chem. Acc.
, vol.97
, pp. 251
-
-
Peterson, K.A.1
Wilson, A.K.2
Woon, D.E.3
Dunning Jr., T.H.4
-
28
-
-
22244492545
-
-
private communication
-
J.-P. Blaudeau (private communication).
-
-
-
Blaudeau, J.-P.1
-
30
-
-
36449002592
-
-
L. A. Curtiss, J. E. Carpenter, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 96, 9030 (1992).
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 9030
-
-
Curtiss, L.A.1
Carpenter, J.E.2
Raghavachari, K.3
Pople, J.A.4
-
31
-
-
0004133516
-
-
Gaussian, Inc. Pittsburgh, PA
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales, and J. A. Pople, GAUSSIAN 94, Gaussian, Inc. Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Petersson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.P.32
Head-Gordon, M.33
Gonzales, C.34
Pople, J.A.35
more..
-
33
-
-
0001074181
-
-
L. A. Curtiss, K. Raghavachari, P. C. Redfern, and B. B. Stefanov, J. Chem. Phys. 108, 692 (1998).
-
(1998)
J. Chem. Phys.
, vol.108
, pp. 692
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Stefanov, B.B.4
-
38
-
-
0000100968
-
-
M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, 1 (1985).
-
(1985)
J. Phys. Chem. Ref. Data
, vol.14
, pp. 1
-
-
Chase Jr., M.W.1
Davies, C.A.2
Downey Jr., J.R.3
Frurip, D.J.4
McDonald, R.A.5
Syverud, A.N.6
-
41
-
-
26844534384
-
-
R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
42
-
-
0004142379
-
-
Department of Chemistry Report, University of Alberta, Canada
-
S. Huzinaga, Approximate Atomic Functions II, Department of Chemistry Report, University of Alberta, Canada, 1971.
-
(1971)
Approximate Atomic Functions II
-
-
Huzinaga, S.1
|