TURBOMOLE Users Forum

Forum General => TURBOMOLE Forum General => Topic started by: Gopakumar on November 12, 2010, 04:10:34 PM

Title: IRC with Turbomole
Post by: Gopakumar on November 12, 2010, 04:10:34 PM

I was wondering whether it is possible to do an IRC calculation
with Turbomole? Is it implemented in the latest version?
Thanks in advance for all suggestions and comments

regards

-Gopakumar

Title: Re: IRC with Turbomole
Post by: christof.haettig on November 18, 2010, 06:04:42 PM

The answer no.
You can TURBOMOLE for computing the energies, but you need an external program to generate the coordinates for the IRC

Christof

Title: Re: IRC with Turbomole
Post by: Gopakumar on November 19, 2010, 08:46:25 AM

Hi, many thanks for the reply.

Could you suggest a program that can generate coordinates for IRC so that
I can use that with turbomole.

thanking you

-Gopakumar

Title: Re: IRC with Turbomole
Post by: christof.haettig on August 12, 2011, 09:52:40 AM

Contact the people at COSMOLogic. Maybe they can help you with the IRC.
Christof