Orthogonality constrained excited states

Authors
Surjan, PR
Citation
Pr. Surjan, Orthogonality constrained excited states, CHEM P LETT, 325(1-3), 2000, pp. 120-126
Citations number
10
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
325
Issue
1-3
Year of publication
2000
Pages
120 - 126
Database
ISI
SICI code
0009-2614(20000721)325:1-3<120:OCES>2.0.ZU;2-A
Abstract
Equations for excited states are derived by considering the variational pro blem subject to the constraint of orthogonality to a given ground state. Th e resulting equations can be applied to obtain optimal excited sate wave fu nctions that remain orthogonal to multiconfigurational ground states. (C) 2 000 Published by Elsevier Science B.V.