From owner-chemistry@ccl.net Sat Dec 31 02:39:00 2005
From: "sudip chakraborty sudip_1112000=yahoo.com" <owner-chemistry(0)server.ccl.net>
To: CCL
Subject: CCL: Conjugate gradient method
Message-Id: <-30411-051231022332-7321-HQIjm3o2MBQCySLsBh1tdA(0)server.ccl.net>
X-Original-From: sudip chakraborty <sudip_1112000[*]yahoo.com>
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Date: Fri, 30 Dec 2005 23:23:23 -0800 (PST)
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Sent to CCL by: sudip chakraborty [sudip_1112000]^[yahoo.com]

Hi all,
      
      Is there any software or free code by which
people can generate the minimized structure of water
cluster.

      Thanks in advance!
             


		
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Yahoo! DSL – Something to write home about. 
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From owner-chemistry@ccl.net Sat Dec 31 19:54:01 2005
From: "Christos S Krinas me00599^-^cc.uoi.gr" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: NBO Analysis inside NWChem at MP2 level
Message-Id: <-30412-051231181123-29701-613qGKsOPIhxPfFcGPkMag=-=server.ccl.net>
X-Original-From: "Christos S Krinas" <me00599]=[cc.uoi.gr>


Sent to CCL by: "Christos S Krinas" [me00599||cc.uoi.gr]
We currently use the Northwest Computational Chemistry Package (NWChem) 
version 4.6 (precompiled version for Linux: nwchem-4.6-LINUXRH73-G77-PIII.tar.gz) which includes
the NBO Program version 5. Does anyone know if NWChem evaluates MP2 corrections to density in order
to perform NBO Analysis at MP2 level inside nwchem (NOT the standalone version of NBO)?

Thanks a lot,
Christos Krinas
email: me00599 ~ cc.uoi.gr
 
University of Ioannina
Chemistry Department
Sector of Physical Chemistry
Greece