NOTE ON THE ABINITIO PUHF TREATMENT OF OPEN-SHELL SYSTEMS

被引：1

作者：

SCHUG, JC

机构：

[1] Department of Chemistry, Virginia Polytechnic Institute and State University, Blacksburg, 24061, Va.

来源：

THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 02期

关键词：

Open-shell systems; ab initio PUHF treatment of ∼; Projected-unrestricted ab initio HF treatment of open-shell systems;

D O I：

10.1007/BF00548833

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：

Ab initio projected-unrestricted Hartree-Fock calculations have been carried out on a number of excited and ionic states of the water molecule. Results have been compared with large-scale CI calculations, with IVO calculations, and with those of Mrozek and Golebiewski obtained by the 2 × 2 rotation method applied to orbitals. It is concluded that the PUHF method may provide the most useful alternative to large-scale CI for calculating properties of open-shell systems. But it will not be generally useful for calculating spectral transition energies. © 1979 Springer-Verlag.

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页码：197 / 201

页数：5

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