An analysis of SCF and geometry convergence for diatomic molecules

Cory Pye 1
  • 1 Department of Chemistry, Saint Mary’s University, Halifax, NS, Canada, B3H 3C3

Abstract

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.

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  • [1] P. Pulay, J. Comp. Chem., 3, 556 (1982) http://dx.doi.org/10.1002/jcc.540030413

  • [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

  • [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

  • [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

  • [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

  • [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

  • [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

  • [9] Li-B: J.D. Dill, J.A. Pople, J. Chem. Phys. 62, 2921 (1975) http://dx.doi.org/10.1063/1.430801

  • [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

  • [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

  • [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

  • [13] Ga-Kr: R.C. Binning Jr., L.A. Curtiss, J. Comput. Chem. 11, 1206 (1990) http://dx.doi.org/10.1002/jcc.540111013

  • [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)

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