RELATIVISTIC QUANTUM-CHEMISTRY - THE MOLFDIR PROGRAM PACKAGE

Authors
VISSCHER L VISSER O AERTS PJC MERENGA H NIEUWPOORT WC
Citation
L. Visscher et al., RELATIVISTIC QUANTUM-CHEMISTRY - THE MOLFDIR PROGRAM PACKAGE, Computer physics communications, 81(1-2), 1994, pp. 120-144
Citations number
64
Categorie Soggetti
Mathematical Method, Physical Science","Physycs, Mathematical","Computer Science Interdisciplinary Applications
Journal title
Computer physics communications → ACNP
ISSN journal
00104655
Volume
81
Issue
1-2
Year of publication
1994
Pages
120 - 144
Database
ISI
SICI code
0010-4655(1994)81:1-2<120:RQ-TMP>2.0.ZU;2-R
Abstract
In this article the Dirac-Fock-CI method is reviewed. The MOLFDIR prog ram suite that was developed for calculations of this type on molecula r systems is described in detail. Computational details of some recent applications are presented to give an impression of the computational resources necessary.