COMPUTATION OF IONIZATION-POTENTIALS USING THE UNITARY-GROUP BASED OPEN-SHELL COUPLED-CLUSTER THEORY

被引：16

作者：

LI, XZ ^{[1
]}

PALDUS, J ^{[1
]}

机构：

[1] UNIV WATERLOO,DEPT CHEM & GWC,WATERLOO,ON N2L 3G1,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 01期

关键词：

D O I：

10.1016/0009-2614(94)01227-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：

The unitary group based open-shell state specific (SS) coupled-cluster (CC) theory is used to compute energies and ionization potentials for several electronic states of methylene, using a double-zeta plus polarization basis set model. The results are compared with the exact full configuration interaction (FCI) solutions as well as with various limited CI results. It is found that the open-shell SS CC theory yields similar results to those obtained by CI involving up to and including triple excitations. The error in calculated ionization potentials never exceeds half an electron volt.

引用

页码：1 / 8

页数：8

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