The Use of Effective Core Potentials with Multiconfiguration Pair-Density Functional Theory
William E. Minnette,
Erik P. Hoy,
Andrew M. Sand
Abstract:The reliable and accurate prediction of chemical properties is a key goal in quantum chemistry. Transition-metalcontaining complexes can often pose difficulties to quantum mechanical methods for multiple reasons, including many electron configurations contributing to the overall electronic description of the system and the large number of electrons significantly increasing the amount of computational resources required. Often, multiconfigurational electronic structure methods are employed for such systems, and… Show more
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