Natural orbitals in CIS and singular-value decomposition

被引：33

作者：

Surjan, Peter R. ^{[1
]}

机构：

[1] Eotvos Lorand Univ, Lab Theoret Chem, H-1518 Budapest 112, Hungary

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 439卷 / 4-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1016/j.cplett.2007.03.094

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 prove that Mayer's recent proposition [I. Mayer, Chem. Phys. Lett. 437 (2007) 284] to consider the singular-value decomposition of the CIS coefficient matrix of an excited state leads to the natural orbitals of that state. It also follows that the CIS natural orbitals emerge by separate unitary transformations in the occupied and virtual Hartree-Fock subspaces. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：393 / 394

页数：2

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