Re: [cclib-devel] [cclib-users] Gaussian Log Parser AssertionError

[Yohann M. <yoh...@un...>]

Hi Adam,

below you will find the answer of Thomas, the chemist for who I do some 
developments,

Yohann

    Dear Yohann and Adam,

    Here is my explanation/opinion :

    For this calculation NBasis do not change as it is defined by the
    basis set chosen. But Gaussian do not use all basis set functions as
    there is a minimal overlap criteria.
    During the optimization, when the geometry changes the overlap
    between basis set can slightly change and NBsUse can increase or
    decrease. See our example
      NBasis=  1192 RedAO= T  NBF=   596   596
      NBsUse=  1181 1.00D-06 NBFU=   590   591
    --
      NBasis=  1192 RedAO= T  NBF=   596   596
      NBsUse=  1182 1.00D-06 NBFU=   591   591

    I agree that NBasis should be constant. If it is not the case, the
    whole basis set has changed  = problem. But a changing NBsUse is not
    relevant (it can not in any case be over NBasis). Maybe a drastic
    change (10%) should issue a warning [a case never seen by myself]

    Cordially
    Thomas Cauchy
    The chemist working with Yohann


On 06/12/2013 02:38, Adam Tenderholt wrote:
> Hi Yohann,
>
> Thanks for bringing this to our attention. I'm cc'ing the developer 
> list since that is the more appropriate place for this discussion.
>
> Is there a reason the number of basis used changes? It looks like it 
> uses an extra basis function (out of 1192), perhaps because of 
> symmetry breaking?
>
> It seems to me like NBasis should be constant, and we should just 
> issue a warning if NBsUse changes. Thoughts?
>
> Adam
>
>
>
> On Wed, Dec 4, 2013 at 2:18 AM, Yohann Morille 
> <yoh...@un... <mailto:yoh...@un...>> 
> wrote:
>
>     Dear all,
>
>     first of all thank you for the development of cclib package that
>     will be very useful for me !
>
>     However, I have a problem to parse a Gaussian log file (in
>     attachment).
>     Indeed, the calculation seems to have converged ("Stationary point
>     found") but
>     when I try to parse this log file, I receive an AssertionError
>     from line 915 of  gaussianparser.py
>     because the number of basis used (NBsUse) has changed (from 1181
>     to 1182) between 2 steps.
>
>     Can we imagine a less restrictive condition like to keep the last
>     NBsUse if the difference is not too large ?
>
>     thanks,
>     Yohann
>
>     -- 
>
>     Yohann Morille - [yoh...@un...
>     <mailto:yoh...@un...> Tel: +33 (0)2 4173 5346
>     <tel:%2B33%20%280%292%204173%205346>]
>     MOLTECH-Anjou  - [http://moltech-anjou.univ-angers.fr]
>
>     MOLTECH-Anjou/CNRS - UFR Sciences Bat.K - 2 Bd Lavoisier - 49045
>     ANGERS
>
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-- 

Yohann Morille - [yoh...@un... Tel: +33 (0)2 4173 5346]
MOLTECH-Anjou  - [http://moltech-anjou.univ-angers.fr]

MOLTECH-Anjou/CNRS - UFR Sciences Bat.K - 2 Bd Lavoisier - 49045 ANGERS