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Technique d'optimisation de l'energie SCF en fonction des exposants de slater
Author(s) -
Bouscasse L.,
PhanTanLuu R.,
Vincent E. J.,
Metzger Et J.
Publication year - 1973
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560070217
Subject(s) - chemistry , physics , computational chemistry
We describe a method to optimize simultaneously Slater orbital exponents. The procedure is based on Newton's method and requires the derivatives of the energy as a function of the exponents. The calculation of these derivatives is described explicitly. The method has been applied to the hydrogen molecule.