I want to perform calculation in solvent 2,2,2-Trifluoroethanol in gaussian but its not defined in gaussian. Please help me out how should I proceed for the same.
Can you please provide more information about the system and the technique? What other molecules are in the system, and how many are there? Are you expecting to model 2,2,2-Trifluoroethanol implicitly or explicitly?
If you're looking for parameters for implicit solvation using the polarizable continuum model, this link may provide some answers:
http://chemistry.stackexchange.com/questions/34561/how-to-define-a-new-solvent-in-gaussian09-to-run-scrf
Hi Jacob
I am trying to optimize a molecule (a reaction intermediate) consists of more than 100 atoms with implicit solvent (2,2,2-Trifluoroethanol). applying DFT opt at b3lyp/6-31g level with full nbo analysis.
I wish to get some information regarding change in electron density (or charge) at each atom with change in solvent (I have performed same calculation using toluene as solvent, now trying for (2,2,2-Trifluoroethanol)).
the link provided is helpful enough to set parameters for solvent.
Hope my approach is correct.
COSMO might be helpful, however, you may need to optimize the COSMO parameters. On how to obtain COSMO parameters, please read http://pubs.acs.org/doi/abs/10.1021/jp7098575. I hope this helps.
Hello Lata
In Gaussian if you are doing implicit solvation model, it is based on dielectric constants of the solvent
In case the solvent is not defined in the program, the best and standard approach is to use a solvent which has the closest dielectric constant to that of the desired solvent
Since 2,2,2-Trifluoroethanol is not defined in Gaussian, you can use another solvent which has a similar dielectric constant.
BTW Gaussian 16 has 2,2,2-Trifluoroethanol as a solvent now
Hope this helps
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