Adapted Gaussian basis sets for atoms from Li through Xe generated with the generator coordinate Hartree-Fock method

• Autor(a) principal: CASTRO,EUSTÁQUIO V. R. DE
• Data de Publicação: 2001
• Outros Autores: JORGE,FRANCISCO E.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Anais da Academia Brasileira de Ciências (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0001-37652001000400004
• topic: generator coordinate Hartree-Fock method; Gaussian basis sets; atomic total energy values

The generator coordinate Hartree-Fock method is used to generate adapted Gaussian basis sets for the atoms from Li (Z=3) through Xe (Z=54). In this method the Griffin-Hill-Wheeler-Hartree-Fock equations are integrated through the integral discretization technique. The wave functions generated in this work are compared with the widely used Roothaan-Hartree-Fock wave functions of Clementi and Roetti (1974), and with other basis sets reported in the literature. For all atoms studied, the errors in our total energy values relatively to the numerical Hartree-Fock limits are always less than 7.426 mhartree.