A method for the calculation of normal-m
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Robert F. Hout Jr; Beverly A. Levi; Warren J. Hehre
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Article
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1983
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John Wiley and Sons
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English
โ 515 KB
A method is introduced for the calculation of normal-mode vibrational frequencies of polyatomic molecules based on numerical differencing of analytical gradients in symmetry coordinates. This procedure requires a number of gradient evaluations equal to the largest number of symmetry coordinates belo