Potential energy distribution (PED)

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4:15:57 AM PDT - Fri, Oct 19th 2012
Hello! Could any one tell me me about: -How can I calculate PED (potential energy distribution for internal coordinate) in result of hessian and vibrational frequencies calculation? What keywords need to be specified? -How can I adjust scaling factors for vibrational frequencies? Is it possible to specify an additional scake factor for the low-frequency vibrations? Thanks

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4:59:53 PM PDT - Fri, Oct 26th 2012
There is no option in the code to calculate this right now. We have all the components, force constant matrix and vibrational modes, to do the analysis if you would like to program this yourself. All the key components are in src/vib. Thanks, Bert Quote:Phosa Oct 19th 11:15 am Hello! Could any one tell me me about: -How can I calculate PED (potential energy distribution for internal coordinate) in result of hessian and vibrational frequencies calculation? What keywords need to be specified? -How can I adjust scaling factors for vibrational frequencies? Is it possible to specify an additional scake factor for the low-frequency vibrations? Thanks

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