CCL:G: Define new solvent for Gaussian run

Hi,

Below are the information from Gaussian online manual (and remember that only changing epsilon value doesn't define a solvent properly, so you need to know all four parameters referred in the manual).

The solvent for the PCM calculation may be specified using the normal Solvent option to the SCRF keyword. The solvent name keyword or ID number may also be placed within the PCM input section. Alternatively, the EPS and RSOLV keywords may be used in the PCM input section to define a solvent explicitly:

EPS=e
Dielectric constant of the solvent.

RSOLV=radius
Solvent radius in Angstroms.

DENSITY=val
Density of the solvent

EPSINF=val
Optional value for the dielectric constant at infinite frequency.

Note that if any of these parameters are specified, the others default to the values for water, and so you will probably want to set all of them appropriately.



2017-02-03 5:23 GMT+03:00 Ramesh Kumar rameshchitumalla{}http://gmail.com">gmail.com <owner-chemistry-#-ccl.net>:
Hi Lata,

The required solvent is now defined in G16, with older versions of Gaussian, you can perform the simulations by using,

#p B3LYP/6-31G(d) SCRF(PCM,Solvent=Generic) scf 
  
solvation by a generic solvent 
  
0 1 
C
H
H
H
H		 
  
stoichiometry=C2H3F3O
solventname=2,2,2-Trifluoroethanol 
eps=static dielectric constant of the solvent (26.726) 
epsinf=dynamic dielectric constant of the solvent

On Thu, Feb 2, 2017 at 6:01 PM, Lata Rani lata.rani- -http://iitgn.ac.in" target="_blank">iitgn.ac.in <owner-chemistry**ccl.net> wrote:

Sent to CCL by: "Lata  Rani" [lata.rani|*|iitgn.ac.in]
I want to perform calculation in solvent 2,2,2-Trifluoroethanol with Gaussian
software but its not defined in Gaussian. Please help me out how should I
proceed for the same.




Lata Rani
lata.rani(0)iitgn.ac.in
IIT Gandhinagar, Palaj campus, Simkheda, Gandhinagar, India



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With Best Regards

Dr. CH. Ramesh Kumar
Post Doctoral Research Fellow
Chemistry Institute for functional Materials,
Pusan National University, Busan.
Republic of Korea, 609735
https://sites.google.com/site/rameshchitumalla/home



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Serdar BADOĞLU, Ph.D.