INVESTIGADORES
CAVASOTTO Claudio Norberto
artículos
Título:
Localization method for semiempirical molecular orbitals based on the boys-foster criterion
Autor/es:
CAVASOTTO, CLAUDIO N.; GIRIBET, CLAUDIA G.; CONTRERAS, RUBEN H.
Revista:
JOURNAL OF MOLECULAR STRUCTURE THEOCHEM
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Año: 1990 vol. 210 p. 107 - 110
ISSN:
0166-1280
Resumen:
A localization method based on the Boys-Foster criterion is presented which allows the origin-choice dependence that may appear in Boys criterion to be overcome when semiempirical molecular orbitals are concerned. The method allows an optimum origin of the coordinates and a unique set of localized molecular orbitals to be obtained for a semiempirical wavefunction. A computational procedure for this method is suggested.
