TURBOMOLE Users Forum

TURBOMOLE Modules => Aoforce and Numforce => Topic started by: basklau on July 21, 2008, 08:57:34 AM

Title: NumForce -- view Frequencies in molden
Post by: basklau on July 21, 2008, 08:57:34 AM

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

Title: Re: NumForce -- view Frequencies in molden
Post by: Arnim on July 21, 2008, 09:43:23 PM

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

Title: Re: NumForce -- view Frequencies in molden
Post by: arek1arek on August 07, 2008, 06:31:29 PM

Hi,

Quote from: Arnim on July 21, 2008, 09:43:23 PM

...
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

Title: Re: NumForce -- view Frequencies in molden
Post by: antti_karttunen on August 08, 2008, 07:29:32 AM

Quote from: arek1arek on August 07, 2008, 06:31:29 PM

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/