-
1
-
-
0000355296
-
-
in edited by D. Yarkony World Scientific, Singapore
-
P. Pulay in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995), p. 1191.
-
(1995)
Modern Electronic Structure Theory
, pp. 1191
-
-
Pulay, P.1
-
3
-
-
0000936758
-
-
A. Kam, R. Aroca, J. Duff, and C. P. Tripp, Chem. Mater. 10, 172 (1998).
-
(1998)
Chem. Mater.
, vol.10
, pp. 172
-
-
Kam, A.1
Aroca, R.2
Duff, J.3
Tripp, C.P.4
-
16
-
-
36549099158
-
-
Y. Yamaguchi, M. Frisch, J. Gaw, H. F. Schaefer, and J. S. Binkley, J. Chem. Phys. 84, 2262 (1986).
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 2262
-
-
Yamaguchi, Y.1
Frisch, M.2
Gaw, J.3
Schaefer, H.F.4
Binkley, J.S.5
-
18
-
-
0011278631
-
-
J. F. Stanton, W. N. Lipcomb, D. H. Magers, and R. J. Bartlett, J. Chem. Phys. 90, 3241 (1989).
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 3241
-
-
Stanton, J.F.1
Lipcomb, W.N.2
Magers, D.H.3
Bartlett, R.J.4
-
19
-
-
0010273954
-
-
M. D. Miller, F. Jensen, O. L. Chapman, and K. N. Houk, J. Phys. Chem. 93, 4495 (1989).
-
(1989)
J. Phys. Chem.
, vol.93
, pp. 4495
-
-
Miller, M.D.1
Jensen, F.2
Chapman, O.L.3
Houk, K.N.4
-
20
-
-
33847599187
-
-
J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamagucki, and H. F. Schaefer, J. Chem. Phys. 99, 403 (1993).
-
(1993)
J. Chem. Phys.
, vol.99
, pp. 403
-
-
Thomas, J.R.1
Deleeuw, B.J.2
Vacek, G.3
Crawford, T.D.4
Yamagucki, Y.5
Schaefer, H.F.6
-
21
-
-
21844435925
-
-
* and 6-311+G(3df,3pd) basis sets, S-VWN and B-LYP basis set dependence data and comparisons with experiment. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223.
-
* and 6-311+G(3df,3pd) basis sets, S-VWN and B-LYP basis set dependence data and comparisons with experiment. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223.
-
-
-
-
22
-
-
0004133516
-
-
Gaussian, Inc., Pittsburgh, PA
-
GAUSSIAN 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. 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. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
-
(1995)
GAUSSIAN 94, Revision C.3
-
-
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.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
Gonzalez, C.34
Pople, J.A.35
more..
-
32
-
-
0003754095
-
-
in edited by P. Ziesche and H. Eschrig Akademie Verlag, Berlin
-
J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991).
-
(1991)
Electronic Structure of Solids
-
-
Perdew, J.P.1
-
35
-
-
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., Quantum Chem. Symp. 15, 269 (1981).
-
(1981)
Int. J. Quantum Chem., Quantum Chem. Symp.
, 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
-
36
-
-
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
-
38
-
-
84986468715
-
-
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, V.P.R.1
-
41
-
-
21844470659
-
-
note
-
-1 for CCSD(T)-CCSD with the TZ(2df,2pd) basis set (Ref. 20
-
-
-
-
46
-
-
21844447528
-
-
note
-
Note, however, that the calculations yield harmonic frequencies, whereas the observed values are anharmonic fundamentals which are typically 5% lower than the experimental harmonic frequencies.
-
-
-
-
47
-
-
21844478955
-
-
note
-
Omitted due to the high computational cost of obtaining QCISD/6-311+G(3df,3pd) results.
-
-
-
-
48
-
-
84873055189
-
-
Wiley, New York
-
W. J. Hehre, L. Random, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York 1986).
-
(1986)
Ab Initio Molecular Orbital Theory
-
-
Hehre, W.J.1
Random, L.2
Schleyer, P.V.R.3
Pople, J.A.4
|