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Standard and direct methods in ab initio Hartree‐Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides
Author(s) -
Devemy Jerome,
Rohmer MarieMadeleine,
Benard Marc,
Ernenwein Rene
Publication year - 1996
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/(sici)1097-461x(1996)58:3<267::aid-qua4>3.0.co;2-w
Subject(s) - hartree–fock method , ab initio , ab initio quantum chemistry methods , computational chemistry , computer science , chemistry , theoretical physics , physics , quantum mechanics , molecule
This article describes the present status of the program system ASTERIX and its move toward an efficient implementation on distributed memory computers with 128 processors or more. The ASTERIX program is currently used for scf and ci calculations on what we consider to be truly large systems; polyoxometallates, metallocarbohedrenes, organometallic clusters, and polypeptides. A brief review of our projects in those fields, either recently achieved or in progress, is provided. © 1996 John Wiley & Sons, Inc.