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• W4328049218 abstract "We investigate three different approaches for extrapolating harmonic vibrational frequencies to the complete basis set limit, by direct extrapolation of the frequencies, by calculation of frequencies based on extrapolated Hessians, or based on the Hessian from optimization of the extrapolated energy surface. For regular molecules, the three extrapolation procedures yield essentially identical results, but for loosely bound complexes, the frequencies derived from extrapolated Hessians yield unpredictable behavior. None of the basis set extrapolations, however, provide any significant improvement over the results upon which the extrapolation is based." @default.
• W4328049218 created "2023-03-22" @default.
• W4328049218 creator A5054634409 @default.
• W4328049218 date "2023-03-21" @default.
• W4328049218 modified "2023-10-04" @default.
• W4328049218 title "Basis Set Extrapolation of Vibrational Frequencies" @default.
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• W4328049218 doi "https://doi.org/10.1021/acs.jpca.3c00064" @default.
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