Issue 46, 2009
From the journal:

Physical Chemistry Chemical Physics

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

Abdul Rehaman Moughal Shahi,a   Christopher J. Cramerb  and  Laura Gagliardi*ab  

* Corresponding authors

a Department of Physical Chemistry, University of Geneva, 30q. E. Ansermet, 1211 Genève, Switzerland

b Department of Chemistry and Supercomputing Institute, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455-0431, USA

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.

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

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Article information

DOI
https://doi.org/10.1039/B912607D
Article type
Paper
Submitted
26 Jun 2009
Accepted
15 Sep 2009
First published
14 Oct 2009

Phys. Chem. Chem. Phys., 2009,11, 10964-10972

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

A. R. M. Shahi, C. J. Cramer and L. Gagliardi, Phys. Chem. Chem. Phys., 2009, 11, 10964 DOI: 10.1039/B912607D

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