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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: Self consistent field; Geometry optimization; Convergence; Guess
[1] P. Pulay, J. Comp. Chem., 3, 556 (1982) http://dx.doi.org/10.1002/jcc.540030413CrossrefGoogle Scholar
[2] [2]P. Csaszar, P. Pulay, J. Mol. Struct. (Theochem) 114, 31 (1984) Google Scholar
[3] H, Li-F: W.J. Hehre, R.F. Stewart, J. A. Pople, J. Chem. Phys. 51, 2657 (1969) http://dx.doi.org/10.1063/1.1672392CrossrefGoogle Scholar
[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/10.1063/1.1673374CrossrefGoogle Scholar
[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/ic50210a005CrossrefGoogle Scholar
[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/ic50225a013CrossrefGoogle Scholar
[7] Sc-Zn, Y-Cd: W.J. Pietro, W.J. Hehre, J. Comput. Chem. 4, 241 (1983) http://dx.doi.org/10.1002/jcc.540040215CrossrefGoogle Scholar
[8] C-F 6-31G: W.J. Hehre, R. Ditchfield, J.A. Pople, J. Chem. Phys. 56, 2257 (1972) http://dx.doi.org/10.1063/1.1677527CrossrefGoogle Scholar
[9] Li-B: J.D. Dill, J.A. Pople, J. Chem. Phys. 62, 2921 (1975) http://dx.doi.org/10.1063/1.430801CrossrefGoogle Scholar
[10] H,C-F polarization functions: P.C. Hariharan, J.A. Pople, Theor. Chim. Acta 28, 213 (1973) http://dx.doi.org/10.1007/BF00533485CrossrefGoogle Scholar
[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/10.1063/1.444267CrossrefGoogle Scholar
[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/10.1063/1.476673CrossrefGoogle Scholar
[13] Ga-Kr: R.C. Binning Jr., L.A. Curtiss, J. Comput. Chem. 11, 1206 (1990) http://dx.doi.org/10.1002/jcc.540111013CrossrefGoogle Scholar
[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) Google Scholar
Published Online: 2011-06-04
Published in Print: 2011-08-01
Citation Information: Open Chemistry, Volume 9, Issue 4, Pages 567–571, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-011-0047-1.
© 2011 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0
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