CCL: NLO calculation with solvent effects
- From: "mi yang" <agri_chemist()yahoo.com>
- Subject: CCL: NLO calculation with solvent effects
- Date: Mon, 13 Apr 2009 07:48:10 -0400
Sent to CCL by: "mi yang" [agri_chemist]=[yahoo.com]
Hello CCL user,
I would like to ask sth about NLO property in soln. I want to calculate First
hyperpolarizability (Beta) with solvent effects. There are two possible ways:
1- To put the polar key word in the same input section as for Solvent effect but
this gives me very large value
2- To re-optimized the geometry of the molecule with solvent effect and then
re-calculate the NLO value on this relaxed geomtry.
Now, I am wondering, which method is right for taking the solvent effect in
calculation of beta value...
thanx for any comment
Miyang