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

Published inPCCP. Physical chemistry chemical physics, vol. 2009, no. 11, p. 10964-10972
Publication date2009
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.

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Citation (ISO format)
MOUGHAL SHAHI, Abdul Rehaman, CRAMER, Christopher John, GAGLIARDI, Laura. Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons. In: PCCP. Physical chemistry chemical physics, 2009, vol. 2009, n° 11, p. 10964–10972. doi: 10.1039/B912607D
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ISSN of the journal1463-9076
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