An analysis of SCF and geometry convergence for diatomic molecules

• Authors: Cory Pye
• Languages of publication: EN

Abstracts

EN

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. [...]

Keywords

EN

Self consistent field; Geometry optimization; Convergence; Guess

• Journal: Open Chemistry
• Year: 2011
• Volume: 9
• Issue: 4
• Pages: 567-571

Dates

published

1 - 8 - 2011

online

4 - 6 - 2011

Contributors

author

Cory Pye

• 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)

Identifiers

DOI

10.2478/s11532-011-0047-1