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Re^6: Lack of force constants for bending vibrations in the output file

Wenli Zou
qcband@gmail.com

Dear Vyacheslav,

The definitions of adiabatic and intrinsic force constants/frequencies are different. In the paper Int. J. Quant. Chem. 67, 11 (1998), several kinds of internal mode frequencies can be found.

In general the difference between adiabatic and intrinsic frequencies is not very large, but if there are different isotopes in the molecule, the difference may be larger.

Best regards,
Wenli

On Thu Oct 4 '12 4:18pm, Vyacheslav wrote
-----------------------------------------
>Dear Wenli,
>I tested your Fortran program, it works fine. Frequencies and force constants for the bonds are close to those obtained in Firefly (for tested structures). Frequency of angular deformations are somewhat different.
>I think your program will be very useful for me. Thank you very much for your help.
>Best regards,
>     Vyacheslav

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