From owner-chemistry@ccl.net Fri Apr 17 07:00:01 2015
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: Gaussian09: Reading Checkpoint of a Previous Claculation
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Date: Fri, 17 Apr 2015 12:51:36 +0200
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Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor|,|fluor.quimica.uniovi.es]
On Fri, Apr 17, 2015 at 05:08:09AM -0400, Puneet Gupta puneetg.iitk^^^gmail.com wrote:
> 
> Sent to CCL by: "Puneet  Gupta" [puneetg.iitk!=!gmail.com]
> Dear all,
> 
> I know that how to restart a new optimization calculation using checkpoint file of a previous calculation in gaussian09. The usual keywords in the command line should be: opt(readfc) guess=read geom=check. But, these keywords always read the final step of the previous calculation and start a new calculation from the last point. My question is that if I don't want to read the last step of the previous calculation but some other step then what would be the keywords in the command line?

Puneet,

1) Let me doubt that that is posible in an easy way.

2) If you only need to start from an intermedate geometry of your
   optimization there are codes that show them and some are capable of
   write down the input for the program.

3) If your intention is keeping the orbitals, the gradient, the hessian
   on an intermediate stage, that is a huge amount of information to
   keep and no programmer (I think) would work on that way.

Regards,
        Dr. Víctor Luaña
--
     .  .    DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
    / `' \   "I think the problem, to be quite honest with you,
   /(o)(o)\  is that you have never actually known what the question is."
  /`. \/ .'\ 
 /   '`'`   \ "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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