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

https://doi.org/10.1351/goldbook.CT07344
Theoretical scheme suitable for computations of accurate excitation energies and reaction barriers. In the first step, @E01984@ is taken into account only to a certain extent by using a CASSCF formalism (the so called non-dynamic correlation), whereas the remaining @E01984@ (the so called dynamic correlation) is included through the use of second-order @PT07090@.
Source:
PAC, 2007, 79, 293. (Glossary of terms used in photochemistry, 3rd edition (IUPAC Recommendations 2006)) on page 316 [Terms] [Paper]
Citation: 'complete active space self-consistent field second-order perturbation theory' in IUPAC Compendium of Chemical Terminology, 3rd ed. International Union of Pure and Applied Chemistry; 2006. Online version 3.0.1, 2019. https://doi.org/10.1351/goldbook.CT07344 RIS BibTex EndNote
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Last revised: February 24, 2014