TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: Gopakumar on January 22, 2007, 12:19:04 PM

Title: Visualization
Post by: Gopakumar on January 22, 2007, 12:19:04 PM

Which visualization tool is good for viewing aoforce generated vibrational modes. I know that the turbomole utility tm2molden can generate a molden input. Is there any other viewer program available ?

Title: Re: Visualization
Post by: turbomaster on January 22, 2007, 12:36:09 PM

The files generated with tm2molden can be also viewed using a free
program molekel
http://www.cscs.ch/molekel
Vibrational modes calculated with TM can also be viewed directly from
the control file using Viewmol
http://viewmol.sourceforge.net

Title: Re: Visualization
Post by: antti_karttunen on January 22, 2007, 02:17:44 PM

Hello,

Mikael Johansson from the University of Helsinki has created a very useful python script aoforce2g94 that converts an aoforce output file to a Gaussian94 output file. The Gaussian94 output file can then be opened with several visualization programs that understand the Gaussian frequency data (JMol, Molekel, etc.).

Link to the aoforce2g94.py script: http://www.helsinki.fi/~mpjohans/scripts/ (http://www.helsinki.fi/~mpjohans/scripts/)