Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

Abdul Rehaman Moughal Shahi, Christopher J. Cramer, Laura Gagliardi

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40 Scopus citations

Abstract

Multiconfigurational second-order perturbation theory based on either a complete active space reference wave function (CASSCF/CASPT2) or a restricted active space reference wave function (RASSCF/RASPT2) has been applied to compute one-electron ionization potentials and vertical electronic energy differences of oligomers of length n formed from ethylene (n = 1-10), acetylene (n = 1-5), and phenylene (n = 1-3) subunits. The RASSCF/RASPT2 approach offers an accuracy similar to CASSCF/CASPT2 at significantly reduced computational expense (both methods show good agreement with experimental data where available). It is shown that RASPT2 extends the range of CASPT2-like approaches by permitting the use of larger active spaces.

Original languageEnglish (US)
Pages (from-to)10964-10972
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume11
Issue number46
DOIs
StatePublished - 2009

Bibliographical note

Copyright:
Copyright 2009 Elsevier B.V., All rights reserved.

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