CCL: Electron Smearing

["Radoslaw Kaminski" <rkaminski.rk-x-gmail.com>]

 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



E-mail to subscribers: CHEMISTRY#%#ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/