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Re^2: decomposition of normal-coordinate vibrational frequencies

Slava
svkohut@yahoo.com


Dear Alex!
Thank you for your help. Now it works.

Best regards,
Sviataslau Kohut
On Mon Sep 6 '10 10:33pm, Alex Granovsky wrote
----------------------------------------------
>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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