Direct relativistic MP2: properties of ground state CuF, AgF and AuF

被引：86
作者：
Laerdahl, JK
Saue, T
Faegri, K
机构：
[1] Department of Chemistry, University of Oslo, N-0315 Oslo
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 1997年 / 97卷 / 1-4期
关键词：
direct methods; relativistic effects; MP2; ground state properties; CuF; AgF; AuF;
D O I：
10.1007/s002140050251
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A computer program for the calculation of the MP2 energy correction for 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 conventional MP2. Relativistic MP2 is applied to ground state ((1) Sigma(+)) CuF, AgF and AuF.
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页码：177 / 184
页数：8
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