From owner-chemistry@ccl.net Sun Dec 28 15:40:01 2008 From: "Radoslaw Kaminski rkaminski.rk^^gmail.com" To: CCL Subject: CCL: Electron Smearing Message-Id: <-38370-081228153846-8483-C4vNXEsv2UlIZoryvmxRBQ]![server.ccl.net> X-Original-From: "Radoslaw Kaminski" Content-Type: multipart/alternative; boundary="----=_Part_154808_32747054.1230496709509" Date: Sun, 28 Dec 2008 21:38:29 +0100 MIME-Version: 1.0 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk/a\gmail.com] ------=_Part_154808_32747054.1230496709509 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, > From my experience for complexes of transition metals this could mean that your geometry is far away from optimum or your spin state is not for the ground state or it's even impossible. All the best Radek Kaminski 2008/12/28 Ramzan Saeed Janjua janjua . nenu.edu.cn > > Sent to CCL by: "Ramzan Saeed Janjua" [janjua],[nenu.edu.cn] > Dear Colleagues, > While optimization in ADF, following message is appearing; > "Slow SCF ......Apply electron smearing" > What does it mean? > Should we add some key word in in-put file? > > Janjua NENU CHINA> > > ------=_Part_154808_32747054.1230496709509 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello,

From my experience for complexes of transition metals this could mean that your geometry is far away from optimum or your spin state is not for the ground state or it's even impossible.

All the best

Radek Kaminski


2008/12/28 Ramzan Saeed Janjua janjua . nenu.edu.cn <owner-chemistry#%#ccl.net>

Sent to CCL by: "Ramzan Saeed  Janjua" [janjua],[nenu.edu.cn]
Dear Colleagues,
While optimization in ADF, following message is appearing;
"Slow SCF ......Apply electron smearing"
What does it mean?
Should we add some key word in in-put file?

Janjua NENU CHINA



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