THE 2-ELECTRON TERMS OF THE NO-PAIR HAMILTONIAN

被引：200

作者：

SAMZOW, R

HESS, BA

JANSEN, G

机构：

[1] Institut für Physikalische und Theoretische Chemie, Universität Bonn, D-5300 Bonn I

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 02期

关键词：

D O I：

10.1063/1.462210

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：

New programs have been developed which enable us to calculate the two-electron terms of the no-pair Hamiltonian. We present all-electron calculations for the atoms Ag and Au with nonrelativistic and relativistic Hamiltonians. Self-consistent field ground state energies and orbital energies are reported. The configuration-interaction method is used to determine excitation energies, ionization potentials, and electron affinities. By comparing the results for different operators the effect of the relativistic correction of the two-electron integrals is investigated.

引用

页码：1227 / 1231

页数：5

共 43 条

[1] GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .2. ATOMIC NATURAL ORBITALS AND THE CALCULATION OF ATOMIC AND MOLECULAR-PROPERTIES [J].