CALCULATION OF EXTENDED HARTREE-FOCK WAVEFUNCTIONS

被引：48

作者：

KALDOR, U

机构：

[1] Department of Chemistry, Stanford University, Stanford, CA

[2] Soreq Nuclear Research Center, Yavne

来源：

JOURNAL OF CHEMICAL PHYSICS | 1968年 / 48卷 / 02期

关键词：

D O I：

10.1063/1.1668721

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：

It is shown that an extended Hartree-Fock (EHF) function, obtained by applying a projection operator 0 to a Hartree product φ with subsequent optimization, has vanishing matrix elements of the operator H-EI with all its singly excited states. A method for obtaining the EHF function using this property is described. Calculations for the Li atom are reported.

引用

页码：835 / &

共 14 条

[1]

BRILLOUIN L, 1933, ACTUALITES SCI IND

[2]

BRILLOUIN L, 1934, ACTUALITES SCI IND

[3] MAGNETIC HYPERFINE STRUCTURE OF LITHIUM [J].