From owner-chemistry@ccl.net Mon Oct 12 09:13:00 2009
From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre * univ-provence.fr" <owner-chemistry#,#server.ccl.net>
To: CCL
Subject: CCL: Cluster with gfs2
Message-Id: <-40449-091012091126-6195-LnR0S+3HH49EQBSgbQGOUg#,#server.ccl.net>
X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= <nicolas.ferre*|*univ-provence.fr>
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Date: Mon, 12 Oct 2009 15:11:12 +0200
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Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre%univ-provence.fr]
Hi,

Has anyone built a small cluster using gfs2 to share some directories 
between the nodes? I'd like to hear about your experience.

-- 
Nicolas Ferre'
Laboratoire Chimie Provence
Universite' de Provence - France
Tel: +33 491282733
http://sites.univ-provence.fr/lcp-ct


From owner-chemistry@ccl.net Mon Oct 12 09:52:00 2009
From: "Aggelos Avramopoulos aggavramop%%yahoo.gr" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL: How to use Mix Option in Gamess
Message-Id: <-40450-091012095021-22908-WLZe+C70y5bqVHAbWXc0fQ++server.ccl.net>
X-Original-From: "Aggelos  Avramopoulos" <aggavramop- -yahoo.gr>
Date: Mon, 12 Oct 2009 09:50:17 -0400


Sent to CCL by: "Aggelos  Avramopoulos" [aggavramop---yahoo.gr]
Dear CCLs
I would like to use the MIX option in a typical biradical system, like
Ni(C2S2H2)2. However following the MIX option and NoSYmmetry, according 
to what is suggested in the manual,the result is similar with the one
computed by a typical RHF computation.
Is there anyone who could offer to me hint(s) on how to make such
a calculation by using GAMESS.
Thanks for any suggestion.
Aggelos Avramopoulos


From owner-chemistry@ccl.net Mon Oct 12 15:36:01 2009
From: "Mathew J Vetticatt mjvcatt,gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: ONIOM Energies
Message-Id: <-40451-091012133844-9905-qcpHddX1k7I+ZUpVu51Hfg(~)server.ccl.net>
X-Original-From: "Mathew J Vetticatt" <mjvcatt . gmail.com>
Date: Mon, 12 Oct 2009 13:38:41 -0400


Sent to CCL by: "Mathew J Vetticatt" [mjvcatt++gmail.com]
In comparing the E+zpe and Free energies from two ONIOM transition state 
calculations (B3LYP/6-31G*:AM1) , can I just compare the outputs from

Sum of electronic and zero-point Energies=
Sum of electronic and thermal Free Energies=

in the Gaussian output file?

If my system has 160 atoms (about half of it heavy atoms) and I want to get a 
high level single point energy calculation (at least B3LYP/6-31+G**) I usually 
use the following input line

#p B3LYP/6-31+G** scf=tight

and put in the optimized geometry from the ONIOM calculation. This however is 
prohibitive in terms of time. Is there a more reliable and faster way to get 
good single point  energies.