APPROXIMATE MOLECULAR RELATIVISTIC DIRAC-COULOMB CALCULATIONS USING ASIMPLE COULOMBIC CORRECTION

Authors
VISSCHER L
Citation
L. Visscher, APPROXIMATE MOLECULAR RELATIVISTIC DIRAC-COULOMB CALCULATIONS USING ASIMPLE COULOMBIC CORRECTION, Theoretical chemistry accounts, 98(2-3), 1997, pp. 68-70
Citations number
7
Journal title
Theoretical chemistry accounts → ACNP
ISSN journal
1432881X
Volume
98
Issue
2-3
Year of publication
1997
Pages
68 - 70
Database
ISI
SICI code
1432-881X(1997)98:2-3<68:AMRDCU>2.0.ZU;2-V
Abstract
A simple point-charge model is used to correct molecular four-componen t Dirac-Coulomb calculations which neglect two-electron integrals over the small components of the wave function. The calculated valence pro perties show no degeneration relative to the full calculation, while a speed-up factor of 3 is obtained.