Multiconfigurational perturbation theory: Applications in electronic spectroscopy
Roos, BO × Andersson, K Fulscher, MP Malmqvist, PA SerranoAndres, L Pierloot, Kristine Merchan, M #
John wiley & sons inc
Advances in chemical physics, vol xciii vol:93 pages:219-331
Applications of the complete active space (CAS) SCF method and multiconfigurational second-order perturbation theory (CASPT2) in electronic spectroscopy are reviewed. The CASSCF/CASPT2 method was developed five to seven years ago and the first applications in spectroscopy were performed in 1991. Since then, about 100 molecular systems have been studied. Most of the applications have been to organic molecules and to transition metal compounds. The overall accuracy of the approach is better than 0.3 eV for excitation energies except in a few cases, where the CASSCF reference function does not characterize the electronic state with sufficient accuracy.