A GENERAL PROGRAM FOR COMPUTING ANGULAR INTEGRALS OF THE NONRELATIVISTIC HAMILTONIAN WITH NONORTHOGONAL ORBITALS

被引：37

作者：

HIBBERT, A ^{[1
]}

FISCHER, CF ^{[1
]}

机构：

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

来源：

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

关键词：

ATOMIC; CONFIGURATION INTERACTION; RACAH; COEFFICIENTS OF FRACTIONAL PARENTAGE; RECOUPLING COEFFICIENTS; SLATER INTEGRALS; COMPLEX ATOMS; WAVE FUNCTION; BOUND STATES; LS COUPLING;

D O I：

10.1016/0010-4655(91)90136-9

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

The MCHF}NONH program performs the angular integrations necessary for expressing the matrix elements of the non-relativistic Hamiltonian as linear combinations of Slater integrals and kinetic integrals. All matrix elements for a given list of configuration states may be evaluated or certain subsets. A limited amount of non-orthogonality between the orbitals may be present leading to overlap integrals in the expressions for the matrix elements.

引用

页码：417 / 430

页数：14

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