TURBOMOLE Users Forum

Installation and usage of TURBOMOLE => TMOLE Script => Topic started by: jbaltrus on June 05, 2009, 04:31:17 AM

Title: cosmo and dispersion keywords in Gaussian style input
Post by: jbaltrus on June 05, 2009, 04:31:17 AM

Is there away to define cosmo and dispersion keywords in Gaussian style input. Wanted to give it a chance as this type of input I am mostly familiar with, but couldn't find any keywords for those two

Jonas

Title: Re: cosmo and dispersion keywords in Gaussian style input
Post by: jbaltrus on June 06, 2009, 01:07:55 AM

yep, it's doable by adding

%add_control_commands
$disp
$cosmo
epsilon=24.3
ADD END
%end

Kudos to Uwe!