From owner-chemistry@ccl.net Fri Feb 26 10:07:01 2016
From: "Close, David M. CLOSED!^!mail.etsu.edu" <owner-chemistry:-:server.ccl.net>
To: CCL
Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09
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X-Original-From: "Close, David M." <CLOSED()mail.etsu.edu>
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Date: Fri, 26 Feb 2016 13:58:59 +0000
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Sent to CCL by: "Close, David M." [CLOSED : mail.etsu.edu]
Bulumoni:
  If the solution is oscillating, then adding more cycles will not help.  It would be best to animate the output and see which part of the molecule is changing.  Usually this is evident.  Perhaps some rocking motion.  Anyway, find the atoms involved and freeze their motion.  Then the optimization will converge rapidly.
  Regards, Dave Close.

-----Original Message-----
> From: owner-chemistry+closed==etsu.edu . ccl.net [mailto:owner-chemistry+closed==etsu.edu . ccl.net] On Behalf Of Bulumoni Kalita bulumoni:dibru.ac.in
Sent: Friday, February 26, 2016 12:12 AM
To: Close, David M. <CLOSED . mail.etsu.edu>
Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09


Sent to CCL by: "Bulumoni  Kalita" [bulumoni- -dibru.ac.in] Dear CCL users,
       I have optimized tetrahedral structure of Pd4 cluster in (UB3LYP/LANL2DZ) level in Gaussian 09. I wanted to repeat the calculation in (UM06L/LANL2DZ) level.  However, SCF is not converging in this case.  Rather it is fluctuating between to range of values.  I have tried using SCF(xqc, maxcycle=500), opt(maxcycle=500) etc.

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