Subject: Re: CCL:Gaussian/DFT question

From: John Bushnell <[email-masked]>
Date: Thu, 3 Oct 2002 13:26:15 -0700 (PDT)

Try putting a #p in your input file to Gaussian.  This way
you will see the energy change cycle-by-cycle and you can
get an idea whether the SCF is converging nicely, slowly,
or just oscillating, etc.  IIRC, Gaussian does this restart
business every 20 SCF cycles normally.  But it will also do
it under certain conditions (certain coefficient exceeds
some threshold I think).

     - John

On Thu, 3 Oct 2002, Liviu Mihail Mirica wrote:

> 
> Hi,
> I have a question regarding a message i get sometimes when i try a
> geometry optimization calculation in Gaussian. The message is:
> "Restarting incremental Fock formation."
> It can appear several times, in the first optimization cycle. Sometimes it
> finishes the cycle and continues the optimization, sometimes i get this
> message a couple dozen times, and it never finishes the cycle.
> Does anyone know what could be the problem? Is the molecule to big?
> Should i mention scf=NoIncFock in the input, even though this is default?
> thanks for you help.
> sincerely,
> Liviu Mirica
> 
> 
> 
> **************************
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> Stanford, CA 94305, USA
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