| 11:04:44 AM PST - Wed, Jan 2nd 2013 |
|
I would recommend you read the original article of Klamt, which describes all the parameters and their function. See the citation at the end of http://en.wikipedia.org/wiki/COSMO_Solvation_Model .
A little surprised you were able to run acetonitrile and not acetone. They have similar dielectric constants, and the only difference in input is really that.
Did you check your output file (not just what ecce tells you). For example, the energy convergence or the optimization (if you're doing a geometry optimization) might need a few more iterations to complete. If this is the case, you can increase those in ecce too.
Bert
|