An effective scaling frequency factor method for scaling of harmonic vibrational frequencies The use of redundant primitive coordinates

作者：Borowski Piotr^*

来源：Journal of Molecular Spectroscopy, 2010, 264(1): 66-74.

DOI：10.1016/jjms.2010.09.004

• Scaling procedures
• Harmonic approximation
• ESFF
• SQM
• Redundant primitive coordinates
• Transferability

A modified effective scaling frequency factor (ESFF) method that takes advantage of the potential energy distribution (PED) coefficients calculated in the basis of redundant primitive internal coordinates is presented This approach is simpler and more flexible than that based on the natural internal coordinates The sets of optimal scaling factors for routine 9- and 11-parameter ESFF calculations based on B3LYP/6-311G** force fields are derived from Baker s training set of 30 molecules (660 frequencies) The calculated root-mean-square (RMS) deviations for all frequencies are 11 42 and 11 44 cm(-1) for 9- and 11-parameter scaling respectively They are somewhat lower than in the case of ordinary ESFF calculations The new sets of factors seem to be particularly well suited for scaling of frequencies in the middle region of the vibrational spectra (1000-2500 cm(-1)) - the RMS values in this range are 837 for 9- and 956 cm(-1) f

• 出版日期2010-11