Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: Getting the thermochemical properties printed for a desired temperature on RE-RUN...and once hessian has been already computed..

Pedro Silva
pedros@ufp.edu.pt


On Tue Jul 7 '15 2:32pm, Siddheshwar Chopra wrote
-------------------------------------------------
>Dear All,
>There is a mistake that happened when I ran hessian, followed by printing of thermochemcial properties at various temperatures.. There are some more temperature values for which I need the thermochemistry data.
>Now according to the manual, they get printed after hessian calculation. But it would be really time consuming now to re-run for hessian.
>Is there any way it could be done in an easier manner? I mean by using the ground state geometry.

>Please help.

>Kind Regards,

Copy the final coordinates and final $HESS group from your PUNCH file to an input file. Set runtyp=hessian
and $force vibanl=.t. temp(1)=your desired temperatures, separated by commas

The new computation will take (at most) a few tenths of a second.

The manuals are your friends
PedroS


[ Previous ] [ Next ] [ Index ]           Tue Jul 7 '15 5:25pm
[ Reply ] [ Edit ] [ Delete ]           This message read 342 times