Improving harmonic vibrational frequencies calculations in density functional theory
作者： R. Eric Stratmann , John C. Burant , Gustavo E. Scuseria , Michael J. Frisch
DOI: 10.1063/1.474047
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摘要: … equations which involve extensive quadratures over exchangecorrelation contributions.The … DFT quadrature and GvFMM techniques. Then, we explain how to improve the quadrature …
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