Extension of the HF program to partially filled f-subshells

被引：66

作者：

Gaigalas, G ^{[1
]}

Fischer, CF ^{[1
]}

机构：

[1] VANDERBILT UNIV,DEPT COMP SCI,NASHVILLE,TN 37235

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1996年 / 98卷 / 1-2期

基金：

美国国家科学基金会;

关键词：

atomic structure; complex atom; Hartree-Fock method; wave functions; bound state; energy level; LS coupling;

D O I：

10.1016/0010-4655(96)00092-6

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A new version of a Hartree-Fock program is presented that includes extensions for partially filled f subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with no more than two open subshells, including f subshells.

引用

页码：255 / 264

页数：10

共 8 条

[1]

[Anonymous], 1960, QUANTUM THEORY ATOMI

[2]

FISCHER CF, 1987, COMPUT PHYS COMMUN, V43, P355

[3] THE MCHF ATOMIC-STRUCTURE PACKAGE [J].