TURBOMOLE Users Forum

TURBOMOLE Modules => Statpt => Topic started by: cest_la_vie on September 19, 2010, 10:43:10 AM

Title: How to use Numforce in finding Transition state
Post by: cest_la_vie on September 19, 2010, 10:43:10 AM

Hi all,

When doing TS search, is that true that TM use aoforce to evaluate the force, hessian ?. Even I did Numforce before jobex -trans, TM does not use that infos at all.
Aoforce for big system is not reasonable. Is there a way to tell statp that use Numforce ? If yes, how ?

Thanks for reading.

Title: Re: How to use Numforce in finding Transition state
Post by: jbaltrus on March 17, 2012, 03:38:38 PM

Just run

NumForce>numforce.out
jobex -c 500 -energy 7 -gcart 4 -statpt -trans
NumForce>numforce.out

in your submission script, it will do frequencies, read hessian, perform  TS optimization and calculate frequencies at it