From owner-chemistry@ccl.net Fri Feb 26 07:48:01 2016
From: "Bulumoni Kalita bulumoni:dibru.ac.in" <owner-chemistry|-|server.ccl.net>
To: CCL
Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52051-160226001221-7617-fFz6YrRz0kX+/THD21KhBg|-|server.ccl.net>
X-Original-From: "Bulumoni  Kalita" <bulumoni(!)dibru.ac.in>
Date: Fri, 26 Feb 2016 00:12:19 -0500


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.

Please give your valuable suggestions to overcome this problem.