TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: evgeniy on October 14, 2016, 04:16:56 PM

Title: Question about the output produced with the "t2x" script
Post by: evgeniy on October 14, 2016, 04:16:56 PM

Hello,

I have a question on the "t2x" script. In the case when the gradient file
is present the script prints also the SCALED gradients of each atom, which are separated
from the XYZ coordinates by "0.00".  I wonder what was the reason for the scale factor -25?
Can one actually visualize the output produced with t2x? If yes, what program can do this?
Thanks!

Best regards,
Evgeniy

Title: Re: Question about the output produced with the "t2x" script
Post by: christof.haettig on November 17, 2016, 05:21:19 PM

jmol can use this format to visualize the forces at the atoms. The scaling factor has roughly been chosen such that one gets for typical optimizations
vectors that are visible in jmol.