Author Topic: optimization in solvent  (Read 9494 times)

tarisyed

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optimization in solvent
« 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

antti_karttunen

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Re: optimization in solvent
« Reply #1 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

Danylo

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Re: optimization in solvent
« Reply #2 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?

Danylo

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Re: optimization in solvent
« Reply #3 on: June 29, 2011, 06:17:08 PM »
Sorry, one has to write only the value

7.52