TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: tarisyed on May 13, 2011, 06:29:45 AM

Title: optimization in solvent
Post by: tarisyed on May 13, 2011, 06:29:45 AM

Dear Turbomole users,

i am trying to run an optimization calculation in the solvent, dimethyl sulfoxide. I need help how to mention the type of solvent in Cosmo keywords.

Regards

Title: Re: optimization in solvent
Post by: antti_karttunen on May 13, 2011, 08:27:42 AM

Hi,

You can do this by changing the epsilon parameter (relative permittivity / dielectric constant of the solvent). The default is

$cosmo
  epsilon=infinity

More details in http://www.cosmologic.de/data/DOK_HTML/node293.html (and in the original COSMO publications)

Regards,
Antti

Title: Re: optimization in solvent
Post by: Danylo on June 29, 2011, 06:13:21 PM

I tried to set up the value of dielectric constant for thf solvent in the module "Set COSMO parameters" as follows
epsilon=7.56
epsilon = 7.56
epsilon = 7,56

however, cosmo gives me
 i/o-error : input variable is not real
 WARNING : <rdebbs> could not read properly from string
epsilon=7.56                                                                   
 could not read input - please repeat!
 epsilon = infinity (default)
 
How is it possible to change epsilon from infinity to some value?

Title: Re: optimization in solvent
Post by: Danylo on June 29, 2011, 06:17:08 PM

Sorry, one has to write only the value

7.52