TURBOMOLE Users Forum
TURBOMOLE Modules => Aoforce and Numforce => Topic started by: basklau on July 21, 2008, 08:57:34 AM
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HI,
is there any possibility to view the vibrational frequencies obtained from a NumForce calculation in molden or in a similar program?
Many thanks basklau
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Hi,
there are different ways to do that.
I usually use the script aoforce2g98 (in $TURBODIR/scripts), then you can view it in jmol or molekel.
Best,
Arnim
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Hi,
...
I usually use the script aoforce2g98 (in $TURBODIR/scripts), then you can view it in jmol or molekel.
...
I have TURBOMOLE 5.9 and there is no aoforce2g98 script in the scripts folder. Is a similar tool available for version 5.9 of TURBOMOLE?
Arek
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I have TURBOMOLE 5.9 and there is no aoforce2g98 script in the scripts folder. Is a similar tool available for version 5.9 of TURBOMOLE?
You can find a similar tool, aoforce2g94.py, from http://www.helsinki.fi/~mpjohans/scripts/