Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation
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DOI: 10.1007/s00214-017-2177-9
Abstract: AbstractAn accurate description of anharmonic vibrational frequencies of polyatomic molecules is a challenging task. It requires an ab initio method to solve the vibrational Schrödinger equation along with extensive electronic structure calculations to generate the… read more here.
Keywords: method; coupled cluster; cluster method; vibrational frequencies ... See more keywords