W:solvent defining in PCM model
- From: "Doo-Sik, , Ahn" <dsahn_at_kaist.ac.kr>
- Subject: W:solvent defining in PCM model
- Date: Tue, 24 May 2005 17:10:06 -0400
Hi all~
I am calculating the reaction coordinate in solution.
For this work, I used Gaussian98 software packages.
In Gaussian, we can choose some pre-defned solvent for calculation of solvation
energy. However, I want to use the non-defined solvent for this, such as t-butyl
alcohol.
I couldn't find the solution in Gaussian reference mannual and IOps reference
since there are many internal parameters not allowing the change. Please let me
know the solution. Alternatively, I really appreciate who recommends the other
software to solve the problem.