FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions

被引：6

作者：

Angeli, C ^{[1
]}

Cimiraglia, R ^{[1
]}

机构：

[1] Univ Ferrara, Dipartmento Chim, I-44100 Ferrara, Italy

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 171卷 / 01期

关键词：

CAS-SCF wavefunctions; internally contracted functions; matrix elements; symbolic algebra;

D O I：

10.1016/j.cpc.2005.05.002

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

A symbolic program performing the Formal Reduction of Density Operators (FRODO) has been developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of the electronic Hamiltonian between internally contracted functions in a complete active space (CAS) scheme. The program is illustrated making use of two meaningful examples.

引用

收藏

页码：63 / 68

页数：6

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