Multiconfigurational second-order applications

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. 

R. Cammi and J. Tomasi, Nonequilibrium solvation theory for the polarizable continuum model - a new formulation at the SCF level with application to the case of the frequency-dependent linear electric-response function, Int. J. Quantum Chem., (1995) 465-74 B. Mennucci, R. Cammi and J. Tomasi, Excited states and solvatochromic shifts within a nonequilibrium solvation approach A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level, J. Chem. Phys., 109 (1998) 2798-807 R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud and K. V. Mikkelsen, A second-order, quadratically... 

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