ListarQF - Artículos por tema "CASSCF"
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Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
(ACS Publications, 2021-10-22)The electronic structure of nitrobenzene (C6H5NO2) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an ...