Title variants
Languages of publication
Abstracts
A geometry and SCF convergence study of Hartree-Fock calculations using the 6-31G* basis set is carried out on the set of all possible diatomic molecules formed from atoms with Z≤36. The utility of Hartree-Fock calculations using the smaller STO-3G basis set to improve the convergence behavior is demonstrated. [...]
Publisher
Journal
Year
Volume
Issue
Pages
567-571
Physical description
Dates
published
1 - 8 - 2011
online
4 - 6 - 2011
Contributors
author
- Department of Chemistry, Saint Mary’s University, Halifax, NS, Canada, B3H 3C3
References
- [1] P. Pulay, J. Comp. Chem., 3, 556 (1982) http://dx.doi.org/10.1002/jcc.540030413[Crossref]
- [2] [2]P. Csaszar, P. Pulay, J. Mol. Struct. (Theochem) 114, 31 (1984)
- [3] H, Li-F: W.J. Hehre, R.F. Stewart, J. A. Pople, J. Chem. Phys. 51, 2657 (1969) http://dx.doi.org/10.1063/1.1672392[Crossref]
- [4] He, Ne-Ar: W.J. Hehre, R. Ditchfield, R.F. Stewart, J.A. Pople, J. Chem. Phys. 52, 2769 (1970) http://dx.doi.org/10.1063/1.1673374[Crossref]
- [5] K, Ca, Ga-Kr: W.J. Pietro, B.A. Levi, W.J. Hehre, R.F. Stewart, Inorg. Chem. 19, 2225 (1980) http://dx.doi.org/10.1021/ic50210a005[Crossref]
- [6] Rb, Sr, In-Xe: W.J. Pietro, E.S. Blurock, R.F. Hout, W.J. Hehre, D.J. Defrees, R.F. Stewart, Inorg. Chem. 20, 3650 (1981) http://dx.doi.org/10.1021/ic50225a013[Crossref]
- [7] Sc-Zn, Y-Cd: W.J. Pietro, W.J. Hehre, J. Comput. Chem. 4, 241 (1983) http://dx.doi.org/10.1002/jcc.540040215[Crossref]
- [8] C-F 6-31G: W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56, 2257 (1972) http://dx.doi.org/10.1063/1.1677527[Crossref]
- [9] Li-B: J.D. Dill, J.A. Pople, J. Chem. Phys. 62, 2921 (1975) http://dx.doi.org/10.1063/1.430801[Crossref]
- [10] H,C-F polarization functions: P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28, 213 (1973) http://dx.doi.org/10.1007/BF00533485[Crossref]
- [11] Na-Ar: M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. Defrees, J.A. Pople, J. Chem. Phys. 77, 3654 (1982) http://dx.doi.org/10.1063/1.444267[Crossref]
- [12] K-Zn: V.A. Rassolov, J.A. Pople, M.A. Ratner, T.L. Windus, J. Chem. Phys. 109, 1223 (1998) http://dx.doi.org/10.1063/1.476673[Crossref]
- [13] Ga-Kr: R.C. Binning Jr., L.A. Curtiss, J. Comput. Chem. 11, 1206 (1990) http://dx.doi.org/10.1002/jcc.540111013[Crossref]
- [14] Gaussian 98, Revision A.9. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople (Gaussian, Inc., Pittsburgh, 1999)
Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0047-1