A NUMERICAL HARTREE-FOCK PROGRAM FOR DIATOMIC-MOLECULES

Authors
KOBUS J LAAKSONEN L SUNDHOLM D
Citation
J. Kobus et al., A NUMERICAL HARTREE-FOCK PROGRAM FOR DIATOMIC-MOLECULES, Computer physics communications, 98(3), 1996, pp. 346-358
Citations number
59
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
98
Issue
3
Year of publication
1996
Pages
346 - 358
Database
ISI
SICI code
0010-4655(1996)98:3<346:ANHPFD>2.0.ZU;2-K
Abstract
This paper describes an algorithm and a computer program which solves numerically (virtually exactly) equations of the restricted open-shell Hartree-Fock and Hartree-Fock-Slater model for diatomic molecules.