Multiconfigurational perturbation theory

Roos, B. O., Andersson, K., Fiilscher, M. R, Malmqvist, P.-A., Serrano-Andres, L., 1996, Multiconfigurational Perturbation Theory Apphcations in Electronic Spectroscopy in Advances in Chemical PhysicsXCIII, Prigogine,... 

Roos BO, Andersson K, Fulscher MP, Malmqvist PA, Serrano-Andres L, Pierloot K, Merchan M (1996) Multiconfigurational perturbation theory applications in electronic spectroscopy. In Pri-gogine I Rice SA (eds) New methods in computational quantum mechanics, Vol. 93 of Advances in Chemical Physics, Wiley, New York, p 219... 

Definition of the Zeroth Order Hamiltonian in Multiconfigurational Perturbation Theory (CASPT2). 

L. Serrano-Andres, M. P. Fulscher and G. Karlstrom, Solvent effects on electronic spectra studied by multiconfigurational perturbation theory, Int. J. Quantum Chem., 65 (1997) 167-181. 

Andruniow T, Ferre N, Olivucci M (2004) Structure, initial excited-state relaxation, and energy storage of rhodopsin resolved at the multiconfigurational perturbation theory level. Proc. Natl. 

Merchan M, Serrano-Andres L, Fiilscher MP, Roos BO (1999) Multiconfigurational Perturbation Theory Applied to Excited States of Organic Compounds. In Hkao K (ed) Recent Advances in Multireference Methods, World Scientific, Singapore, p 161. 

Absorption maxima of 2-(2 -hydroxybenzoyl)pyrrole (HBP) and 2-(2 -methoxybenzoyl)pyrrole (MBP) in different solvents have been determined and compared with the results of theoretical calculations using TDDFT <2004JMT(709)183> and multiconfigurational perturbation theory (CASPT2) <2005JP01099> methods (Table 18). 

Bostrom J, Delcey MG, Aquilante F, Serrano-Andres L, Pedersen TB, Lindh R (2010) Calibration of Cholesky auxiliary basis sets for multiconfigurational perturbation theory calculations of excitation energies. J Chem Theory Comput 6 747-754... 

MULTICONFIGURATIONAL PERTURBATION THEORY APPLICATIONS IN ELECTRONIC SPECTROSCOPY... 

Two-electron operators can be added to Hq. A small number of important terms were suggested by Murray and Davidson for open-shell perturbation theory [16] and later by Kozlowski and Davidson for more general multiconfiguration perturbation theory [17]. Such formulas, which... 

As already mentioned, there is a so-called effective Hamiltonian approach to multiconfiguration perturbation theory. This approach is often... 

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