MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE-FOCK APPROACH

被引：173

作者：

YEAGER, DL ^{[1
]}

JORGENSEN, P ^{[1
]}

机构：

[1] AARHUS UNIV,DEPT CHEM,DK-8000 AARHUS C,DENMARK

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 01期

关键词：

D O I：

10.1016/0009-2614(79)80130-X

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：

An extension of the time-dependent Hartree-Fock approximation to employ a multiconfiguration Hartree-Fock state as reference state has been developed. Preliminary multiconfiguration time-dependent Hartree-Fock calculations with the ground state of the Be atom using the configurations 2s2 and 2p2 show a maximum deviation from the experimental excitation energies of 0.31 eV for the lowest 16 excitations, with an average deviation of 0.18 eV. © 1979.

引用

页码：77 / 80

页数：4

共 11 条

[1]

BANERJEE A, UNPUBLISHED

[2] OPTIMIZATION OF ORBITALS FOR MULTICONFIGURATIONAL REFERENCE STATES [J].