An efficient method for calculating effective core potential integrals which involve projection operators

被引：19

作者：

Skylaris, CK

Gagliardi, L

Handy, NC

Ioannou, AG

Spencer, S

Willetts, A

Simper, AM

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

[2] BNFL, Preston PR4 0XJ, Lancs, England

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 296卷 / 5-6期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(98)01077-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

An efficient approach for evaluating effective core potential integrals which involve projection operators has been implemented in the MAGIC quantum chemistry program. The methodology is presented and its performance is examined through illustrative calculations on transition metal and actinide compounds. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：445 / 451

页数：7

共 29 条

[1]

ANDRAE D, 1990, THEOR CHIM ACTA, V77, P131

[2] REGULAR 2-COMPONENT PAULI-LIKE EFFECTIVE-HAMILTONIANS IN DIRAC THEORY [J].