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Efficient Procedure for the Numerical Calculation of Harmonic Vibrational Frequencies Based on Internal Coordinates

✍ Scribed by Miliordos, Evangelos; Xantheas, Sotiris S.


Book ID
120362358
Publisher
American Chemical Society
Year
2013
Tongue
English
Weight
872 KB
Volume
117
Category
Article
ISSN
1089-5639

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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