TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: jbaltrus on March 17, 2012, 03:41:22 PM

Title: IRC (internal reaction coordinate)
Post by: jbaltrus on March 17, 2012, 03:41:22 PM

Are you planning on implementing IRC (internal reaction coordinate) so TS can be verified?

thanks

J

Title: Re: IRC (internal reaction coordinate)
Post by: Arnim on March 17, 2012, 05:32:36 PM

Hi Jonas,

there will be a script called DRC in V6.4 that will help you verfiy a TS.

Cheers,

Arnim

Title: Re: IRC (internal reaction coordinate)
Post by: jbaltrus on March 17, 2012, 05:33:29 PM

Arnim, by the same token, when are you planning on releasing 6.4?

Title: Re: IRC (internal reaction coordinate)
Post by: Arnim on March 17, 2012, 07:22:43 PM

Well... when it is finished. :)
I have learned better not to make any promises about that.