A GENERAL MULTI-CONFIGURATION HARTREE-FOCK PROGRAM

被引：78

作者：

FISCHER, CF

机构：

[1] Vanderbilt Univ, Nashville, United States

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1991年 / 64卷 / 03期

关键词：

ATOMIC STRUCTURE; CONFIGURATION INTERACTION; ENERGY LEVELS; LS TERMS; CORRELATION; COMPLEX ATOMS; WAVE FUNCTIONS; BOUND STATE;

D O I：

10.1016/0010-4655(91)90137-A

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A general multi-configuration Hartree-Fock program is described. Unlike earlier versions, the present code includes a rotation analysis to determine whether the energy is invariant with respect to a rotation of an orbital basis and off-diagonal Lagrange multipliers may be set to zero; if not, orbitals are rotated for a stationary energy. Also a special data structure has been introduced which eliminates numerous evaluations of the same radial integral in the calculation of the potential and exchange functions as well as the evaluation of the interaction matrix.

引用

页码：431 / 454

页数：24

共 14 条

[1]

Fischer C. F., 1970, Computer Physics Communications, V1, P151, DOI 10.1016/0010-4655(70)90002-0

[2]

FISCHER CF, 1986, COMPUT PHYS REP, V3, P273

[3] MCHF ATOMIC-STRUCTURE PACKAGE - SUPPORT LIBRARIES AND UTILITIES [J].