From owner-chemistry@ccl.net Sat Feb 27 12:38:01 2016
From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor---fluor.quimica.uniovi.es" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL:G: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52062-160227100503-19982-4rueGL44kDMmBcaj4lb2XA###server.ccl.net>
X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal <victor,,fluor.quimica.uniovi.es>
Content-disposition: inline
Content-transfer-encoding: 8BIT
Content-type: text/plain; charset=iso-8859-1
Date: Sat, 27 Feb 2016 15:33:11 +0100
MIME-version: 1.0


Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor,fluor.quimica.uniovi.es]
On Sat, Feb 27, 2016 at 12:03:39AM -0500, Bulumoni Kalita bulumoni() dibru.ac.in wrote:
> 
> Sent to CCL by: "Bulumoni  Kalita" [bulumoni|-|dibru.ac.in]
> Dear Users,
>     Thank you very much for your replies.  The error shows as 
> 
> "Convergence failure -- run terminated"
> 
> The input is as follows
> 
> %chk=Pd4_3.chk
> # opt(maxcycle=500) um06l/genecp nosym
> 
> Pd4
> 
> 0 1
> Pd              1.55076100   -0.20840900   -0.52663500
> Pd             -0.96047300   -1.23708300   -0.51996300
> Pd              0.00639500   -0.00412900    1.56159200
> Pd             -0.59668400    1.44962100   -0.51499300
> 
> Pd 0
> LANL2DZ
> ****
> 
> Pd 0
> LANL2DZ
> 
> Freezing one atom also did not solve the problem.
> 
> Look forward for your discussion.

Try damping. Your tetrahedral molecule might be breathing in and out
or flexing in a cycle ...

On the use of damping on g09 see:

<http://www.gaussian.com/g_tech/g_ur/k_scf.htm>

Good luck,

--
     .  .    "Research is to see what everybody else has seen, and to
    / `' \   think what nobody else has thought"-- Albert Szent-Gyorgi
   /(o)(o)\  
  /`. \/ .'\  "Lo mediocre es peor que lo bueno, pero también es peor
 /   '`'`   \ que lo malo, porque la mediocridad no es un grado, es una
 |  \'`'`/  | actitud" -- Jorge Wasenberg, 2015
 |  |'`'`|  | (Mediocre is worse than good, but it is also worse than
  \/`'`'`'\/  bad, because mediocrity is not a grade, it is an attitude)
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! 
! Departamento de Química Física y Analítica ! 
! Universidad de Oviedo, 33006-Oviedo, Spain ! 
! e-mail:   victor-,-fluor.quimica.uniovi.es   ! 
! phone: +34-985-103491  fax: +34-985-103125 ! 
+--------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/