From owner-chemistry@ccl.net Mon Dec 16 17:19:00 2013
From: "moni haji hajimonir . gmail.com" <owner-chemistry(!)server.ccl.net>
To: CCL
Subject: CCL:G: calculating delta G solvation in Gaussian 09
Message-Id: <-49452-131216160118-13341-6n6wftz2z9QioLgBgjAIWw(!)server.ccl.net>
X-Original-From: "moni  haji" <hajimonir%a%gmail.com>
Date: Mon, 16 Dec 2013 16:01:17 -0500


Sent to CCL by: "moni  haji" [hajimonir-x-gmail.com]
Dear all,

For calculating delta G solvation in Gaussian:  at first I run calculations in gas phase and obtain G value in gas. Then I obtain G function in solution via doing frequency calculation on optimized structures within a solvation model for example CPCM . Finally I take the difference the resulting energies. If this way for calculating delta G solvation is correct so why, when I obtain delta G solvation through keyword SCRF=(DoVacuum,CPCM,EXternalIteration) it is different from the value obtained by the first method. Thank you very much for your kind help.

best regards
Moni


From owner-chemistry@ccl.net Mon Dec 16 18:49:01 2013
From: "Eric Berquist erb74/a\pitt.edu" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Acquiring the original EAGLE and AMFI programs
Message-Id: <-49453-131216183325-26205-pNyWC1sW9ima8J8Rp2H0kQ|a|server.ccl.net>
X-Original-From: "Eric  Berquist" <erb74.:.pitt.edu>
Date: Mon, 16 Dec 2013 18:33:24 -0500


Sent to CCL by: "Eric  Berquist" [erb74*o*pitt.edu]
How might I go about acquiring the original EAGLE (P. Chandra, B. A. Hess) and AMFI (B. Schimmelpfennig) reference codes, short of emailing the original authors? Quick searching on the internet reveals nothing.