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decomposition of normal-coordinate vibrational frequencies
Slava
svkohut@yahoo.com
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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Sun Sep 5 '10 9:03pm
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