Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme

被引：8

作者：

Angeli, C ^{[1
]}

Cimiraglia, R ^{[1
]}

机构：

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

来源：

COMPUTER PHYSICS COMMUNICATIONS | 2005年 / 166卷 / 01期

关键词：

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

D O I：

10.1016/j.cpc.2004.10.008

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

Starting from a CAS-SCF calculation a sequence of contracted functions can be generated by applying strings of spin-traced replacement operators to the CAS-SCF solution. The laborious task of producing the Hamiltonian matrix elements between such functions can be substantially reduced making use of a computer algebra system. An implementation employing the MuPAD system is presented and illustrated. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：53 / 57

页数：5

共 7 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A CASSCF REFERENCE FUNCTION [J].