DIRECT RELATIVISTIC MP2 - PROPERTIES OF GROUND-STATE CUF, AGF AND AUF

Authors
LAERDAHL JK SAUE T FAEGRI K
Citation
Jk. Laerdahl et al., DIRECT RELATIVISTIC MP2 - PROPERTIES OF GROUND-STATE CUF, AGF AND AUF, Theoretical chemistry accounts, 97(1-4), 1997, pp. 177-184
Citations number
43
Categorie Soggetti
Chemistry Physical
Journal title
Theoretical chemistry accounts → ACNP
ISSN journal
1432881X
Volume
97
Issue
1-4
Year of publication
1997
Pages
177 - 184
Database
ISI
SICI code
1432-881X(1997)97:1-4<177:DRM-PO>2.0.ZU;2-C
Abstract
A computer program for the calculation of the MP2 energy correction fo r a Kramers-restricted Dirac-Hartree-Fock four component wave-function is presented. In the spirit of the integral-driven direct SCF scheme the algorithm has been developed as direct MP2, calculating integrals as they are needed and avoiding the integral storage bottle-neck of co nventional MP2. Relativistic MP2 is applied to ground state ((1) Sigma (+)) CuF, AgF and AuF.