Generator coordinate Hartree-Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms

Generator coordinate Hartree-Fock method applied to the choice of a contracted Gaussian basis for the second-row atoms

Autor Pinheiro, J. C. Google Scholar
DaSilva, ABF Google Scholar
Trsic, M. Google Scholar
Instituição Universidade Federal de São Paulo (UNIFESP)
FED UNIV PARA
Resumo The generator coordinate Hartree-Fock (GCHF) method is employed as a criterion for the selection of a 18s12p Gaussian basis for the atoms Na-Ar. the role of the weight functions in the assessment of the numerical integration range of the GCHF equations is shown. the extended basis is then contracted to (10s6p) by a standard procedure and in combination with the previously contracted (7s5p) Gaussian basis for the atoms Li-Ne is enriched with polarization functions. This basis is tested for AlF, SiO, PN, BCl, and P-2. the properties of interest were HF total energies, MP2 dipolar moments, bond distances, and dissociation energies. (C) 1997 John Wiley & Sons, Inc.
Palavra-chave generator coordinate Hartree-Fock
Gaussian basis sets
second-row atoms
diatomic molecules
Hartree-Fock energies
Idioma Inglês
Data de publicação 1997-06-20
Publicado em International Journal of Quantum Chemistry. New York: John Wiley & Sons Inc, v. 63, n. 5, p. 927-934, 1997.
ISSN 0020-7608 (Sherpa/Romeo, fator de impacto)
Publicador Wiley-Blackwell
Extensão 927-934
Fonte http://dx.doi.org/10.1002/(SICI)1097-461X(1997)63:5<927
Direito de acesso Acesso restrito
Tipo Artigo
Web of Science WOS:A1997XA66900003
Endereço permanente http://repositorio.unifesp.br/handle/11600/25743

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