Direct relativistic MP2: properties of ground state CuF, AgF and AuF |
| |
| Authors: | Jon K Laerdahl Trond Saue Knut Faegri Jr |
| |
| Institution: | (1) Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway , NO |
| |
| Abstract: | 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 (1Σ+) CuF, AgF and AuF.
Received: 15 December 1996 / Accepted: 2 April 1997 |
| |
| Keywords: | : Direct methods Relativistic effects MP2 Ground state properties: CuF AgF AuF |
| 本文献已被 SpringerLink 等数据库收录！ |
