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complete active space self-consistent field second-order perturbation theory (CASPT2)

Theoretical scheme suitable for computations of accurate excitation energies and reaction barriers. In the first step, electron correlation is taken into account only to a certain extent by using a CASSCF formalism (the so called non-dynamic correlation), whereas the remaining electron correlation (the so called dynamic correlation) is included through the use of second-order perturbation theory.
PAC, 2007, 79, 293 (Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)) on page 316
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IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
Last update: 2014-02-24; version: 2.3.3.
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