Assessment of Approximate Methods for Anharmonic Free Energies
نویسندگان
چکیده
منابع مشابه
Effective semiempirical ansatz for computing anharmonic free energies
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15 صفحه اولComparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energies
On model examples, we compare the performance of the vibrational self-consistent field, variational, and four perturbational schemes used for computations of vibrational energies of semi-rigid molecules, with emphasis on the numerical stability. Although the accuracy of the energies is primarily dependent on the quality of the potential energy surface, approximate approaches to the anharmonic v...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00596