SPIN ADAPTED RESTRICTED OPEN-SHELL COUPLED CLUSTER THEORY - LINEAR VERSION

被引：40

作者：

NEOGRADY, P ^{[1
]}

URBAN, M ^{[1
]}

HUBAC, I ^{[1
]}

机构：

[1] COMENIUS UNIV, FAC MATH & PHYS, DEPT BIOPHYS & CHEM PHYS, CS-84215 BRATISLAVA, CZECHOSLOVAKIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 07期

关键词：

D O I：

10.1063/1.463828

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：

We describe the linear version of the spin adapted coupled cluster theory with all single and double excitations for open shell systems in restricted Hartree-Fock formalism. The method is based on the partitioning of the Hamiltonian developed by Hubac and Carsky [I. Hubac and P. Carsky, Phys. Rev. A 22, 2392 (1980)] in restricted Roothaan open shell formalism. Correlation energy of some simple molecular systems is calculated.

引用

页码：5074 / 5080

页数：7

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