TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: Pfister on January 19, 2009, 02:55:13 PM

Title: structure optimization with cosmo on mp2 level
Post by: Pfister on January 19, 2009, 02:55:13 PM

Hi!

I'd like to do some structure optimization with cosmo on mp2 level, as you might have expected from the topic.
But I'm not sure how to do that. 5.10 should be able to handle this.
But how do I have to prepare my input?
Is it simply to do define, switch on mp2, then cosmoprep and thereafter jobex? or mp2cosmo?
I didn't manage it so far. Maybe someone can help me with this.

Best regards

                              Johannes

Title: Re: structure optimization with cosmo on mp2 level
Post by: Arnim on April 14, 2009, 10:22:11 PM

Hi!

As far as I understand it, you simply have to add
$cosmo
$cosmo_correlated
to the control file (at least in 6.0) and then run jobex -level mp2 -ri.
In 5.10 you probably have to use cosmoprep instead of just $cosmo.

Best,
Arnim