From owner-chemistry@ccl.net Mon Dec 24 03:10:01 2007
From: "nand kishor gour gour_nand-x-rediffmail.com" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL: pKa calculation problem using computational methods
Message-Id: <-35922-071222030310-19011-Y+dZXlzaw/ecsJLLHJWbQQ|-|server.ccl.net>
X-Original-From: "nand kishor gour" <gour_nand---rediffmail.com>
Date: Sat, 22 Dec 2007 03:03:07 -0500


Sent to CCL by: "nand kishor gour" [gour_nand . rediffmail.com]

I am caculating pKa calculation using computaional methods but i have some problem to learn this model for any molecule/molecular ion
S1 CPCM/HF/6-31G(d)//HF/6-31G(d) using CBS QB3. HOw we run job for this link