Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods

被引：22

作者：

Hupp, T

Engels, B ^{[1
]}

Della Sala, F

Görling, A

机构：

[1] Univ Wurzburg, Inst Organ Chem, D-97074 Wurzburg, Germany

[2] Univ Lecce, INFM, Dipartimento Ingn Innovaz, Natl Nanotechnol Labs, I-73100 Lecce, Italy

[3] Tech Univ Munich, Lehrstuhl Theoret Chem, D-85747 Garching, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00786-8

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：

In the present work we study how well orbitals obtained from either an effective exact exchange Kohn-Sham approach or from a BLYP computation are suited as basis functions for ab initio approaches. These orbitals are compared with CASSCF and canonical Hartree-Fock orbitals. The usefulness of the various orbitals is discussed by means of the effort needed to push the error of a MR-CI computation below a given threshold. We consider as a test case the excited states of ethene and find that orbitals from the effective exact exchange Kohn-Sham approach perform very well. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：175 / 181

页数：7