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Re: decomposition of normal-coordinate vibrational frequencies

Alex Granovsky
gran@classic.chem.msu.su


Hi,

you cannot use DLCs for vibrational decomposition.
You have to manually define z-matrix you really need in the $zmat group.

Regards,
Alex Granovsky

On Sun Sep 5 '10 9:03pm, Slava wrote
------------------------------------
>Dear Firefly users!
>I used DECOMP($FORCE) to perform assignment of vibrational frequencies to internal rotation. I generated a set of internal coordinates with the help of auto=.t.,dlc =.t. and added internal coordinates, corresponding to torsion, to ixzmat key. The job is executed, but,unfortunately, the following line appears in the output:
>SYMMETRY COORDINATES ARE DEFINED, SO VIBRATIONAL DECOMPOSITION IS DISABLED
>I removed ixzmat with manually inputed coordinates, but vibrational decomposition wasn't performed anyway.
>What is wrong with my input? How is vibrational decomposition performed in this case?


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