CASPT2Complete Active Space with Second-order Perturbation Theory
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The non-optimized initial ground state geometry results in a "quasi vertical excited energy" of 3.2 eV, which is much lower than CASPT2 result of 4.41 eV [26].
The multidimensional potential energy surface is based on a second order multireference perturbation calcula tion (CASPT2) by Werner for a fixed vibrationally averaged CN and [H.sub.2] bond distances utilizing a large Dunning basis set.
Serrano-Andres, "The multi-state CASPT2 method," Chemical Physics Letters, vol.