QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE

被引：83

作者：

DALGAARD, E

机构：

[1] Department of Chemistry, Aarhus University

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 65卷 / 03期

关键词：

D O I：

10.1016/0009-2614(79)80291-2

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：

A quadratically convergent procedure for the optimization of multiconfigurational reference states is presented and analyzed. The optimal reference state is determined from the energy variation principle by means of a sequence of unitary transformations of the form exp(iΛexp(ik, where the hermitean operators Λ and k generate transformations of orbitals and correlation coefficients, respectively. Sample calculations are carried out within the Pariser-Parr-Pople model using a correlated reference state suggested by Clementi and Veillard. For the systems considered so far, convergence is achieved after 2-4 transformations. © 1979.

引用

页码：559 / 563

页数：5

共 22 条

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[2]

BRILLOUIN L, 1933, ACTUAL SCI IND, V71, P160

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