Variable bases in SCF mo calculations

被引：101

作者：

Moccia, R. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England

来源：

CHEMICAL PHYSICS LETTERS | 1970年 / 5卷 / 05期

关键词：

D O I：

10.1016/0009-2614(70)85134-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：

Explicit expressions derived for the first. second and third derivatives of the SCF energy with respect to parameters which can be contained both in the one electron part of the Hamiltonian and explicitly in the basis functions. Several useful applications are proposed.

引用

页码：260 / 264

页数：5

共 19 条

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[8] SELF-CONSISTENT PERTURBATION THEORY .I. GENERAL FORMULATION AND SOME APPLICATIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3554 - +
[9] GARRAT J, 1968, J CHEM PHYS, V49, P1730
[10] GARRETT J, 1968, J CHEM PHYS, V49, P1719

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