From owner-chemistry@ccl.net Fri Feb 26 09:32:00 2016 From: "Guzman, Francisco fg58:_:njit.edu" To: CCL Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09 Message-Id: <-52054-160226083122-16482-tOdoSaJWM2tTwT+CjKzFxA.:.server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary=001a114a839e4ab73c052cac5008 Date: Fri, 26 Feb 2016 08:31:16 -0500 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58/./njit.edu] --001a114a839e4ab73c052cac5008 Content-Type: text/plain; charset=UTF-8 What is the error? Error termination L9999? Can you post your input file as well. On Fri, Feb 26, 2016 at 12:12 AM, Bulumoni Kalita bulumoni:dibru.ac.in < owner-chemistry- -ccl.net> wrote: > > 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.> > > -- Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering New Jersey Institute of Technology Email: fg58- -njit.edu, guzman.research- -gmail.com Cell: 347-806-3977 --001a114a839e4ab73c052cac5008 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
What is the error? Error termination L9999? Can you post y= our input file as well.

On Fri, Feb 26, 2016 at 12:12 AM, Bulumoni Kalita bulumoni= :dibru.ac.in <owner-chemistry- -ccl= .net> wrote:

Sent to CCL by: "Bulumoni=C2=A0 Kalita" [bulumoni- -dibru.ac.in]
Dear CCL users,
=C2=A0 =C2=A0 =C2=A0 =C2=A0I have optimized tetrahedral structure of Pd4 cl= uster in (UB3LYP/LANL2DZ) level in Gaussian 09. I wanted to repeat the calc= ulation in (UM06L/LANL2DZ) level.=C2=A0 However, SCF is not converging in t= his case.=C2=A0 Rather it is fluctuating between to range of values.=C2=A0 = I have tried using SCF(xqc, maxcycle=3D500), opt(maxcycle=3D500) etc.

Please give your valuable suggestions to overcome this problem.



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--
F= rancisco Guzman
PhD Candidate
Otto H. York D= epartment of Chemical, Biological and Pharmaceutical Engineering
New Jer= sey Institute of Technology
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