From owner-chemistry@ccl.net Mon Apr 13 07:51:01 2009
From: "mi yang agri_chemist#yahoo.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: NLO calculation with solvent effects
Message-Id: <-39070-090413074814-18570-gHGqa4PijV0577EZP92P/A(a)server.ccl.net>
X-Original-From: "mi  yang" <agri_chemist()yahoo.com>
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