From owner-chemistry@ccl.net Fri Feb 26 16:06:01 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: SCF convergence problem with M06L functional in Gaussian 09
Message-Id: <-52057-160226154439-2331-ZsxcWKXTt4YFD/so/1XTvA-,-server.ccl.net>
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Date: Fri, 26 Feb 2016 21:12:50 +0100
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor]![fluor.quimica.uniovi.es]
On Fri, Feb 26, 2016 at 01:58:59PM +0000, Close, David M. CLOSED!^!mail.etsu.edu wrote:
> 
> 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.

Dave's solution is best, but damping the scf convergence may require less user time and more cpu time if you are in a hurry.

Good luck,
         Víctor Luaña
--
     .  .    "The hardest part in solving a problem is recognizing
    / `' \   its existence. Learning the causes CAN be the road to
   /(o)(o)\  the solution."
  /`. \/ .'\          -- ¿?
 /   '`'`   \ "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
===(((==)))==================================+=========================
! Dr.Víctor Luaña, in silico chemist & prof. ! Mediocre is worse than
! Departamento de Química Física y Analítica ! good, but it is also
! Universidad de Oviedo, 33006-Oviedo, Spain ! worse than bad, because
! e-mail:   victor^fluor.quimica.uniovi.es   ! mediocrity is not a grade,
! phone: +34-985-103491  fax: +34-985-103125 ! it is an attitude
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