Title
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
Document Type
Article
Abstract
We report an extension of the local correlation concept to electronically excited states via the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) method. We apply the same orbital domain structure used successfully for ground-state CCSD by Werner and co-workers and find that the resulting localized excitation energies are in error generally by less than 0.2 eV relative to their canonical EOM-CCSD counterparts, provided the basis set is flexible and includes Rydberg-like functions. In addition, we account for weak-pair contributions efficiently using a correction to local-EOM-CCSD transition energies based on the perturbative (D) correction used with configuration interaction singles (CIS). © 2002 Elsevier Science B.V. All rights reserved.
Department(s)
Chemistry
Publication Title
Chemical Physics Letters
Volume
366
Issue
5-6
First Page
611
Last Page
622
Publication Date
12-20-2002
DOI
10.1016/S0009-2614(02)01639-1
ISSN
00092614
Recommended Citation
Daniel Crawford, T. and King, Rollin A., "Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules" (2002). Chemistry Faculty Publications. 21.
https://spark.bethel.edu/chemistry-faculty/21