Re: [cclib-devel] Correlated electronic energies

[Karol L. <kar...@kn...>]

I sent another email to Adam only... I'm so accustomed to clicking just 
"Reply" for mailing lists.

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On Monday 22 of January 2007 23:08, you wrote:
> > I'd add a test and attach output files, but it seems it would be more
> > efficient to "upgrade" the dvb_gopt tests with MP2 calculations
> > (the SCF
> > energies and other attributes will still be there). In any case,
> > I'm not too
> > sure about your testing policies, and this addition is pretty
> > straightforward
> > anyway.
>
> Do your "upgraded" dvb_gopt files give the same numbers for the SCF
> energies as our current dvb_gopt files? If so, I'm ok with committing
> them in place of our current ones. Noel, what do you think?

I haven't run upgraded dvb_gopt tests yet, but I will soon. The SCF will most 
certainly be the same, but I'm not sure if any other tested won't be affected 
(something that bases on the electron density).

> >  I also included two minor things in these patches:
> > 1. Corrected and added some units to the LogFile class dosctring
> > 2. Added apparently missing 'if self.progress: self.progress.update
> > (nstep,
> > "Done")' at end of gamess parser.
>
> Noel's more experienced with the vibration-related attributes, so
> I'll let him make the call on whether to change the units like you
> suggest. I'm also under the impression that the SCF energies are
> hartrees, but again, I'll defer to Noel. See the attached diff.

I'm not experienced in vibrations, iether - just looked it up :)

As to the SCF energies, both GAMESS and Gaussian output them in hartrees, but 
cclib converts them to eV (line 237 in gaussianparser.py, line 126 in 
gamessparser.py, etc.). That is why I changed the scf entry in the docstring, 
and that is why I went along in converting the MP2 energies. I must admit, I 
don't support this conversion, as total molecule energies are usually given 
in hartress in computational chemistry, and I think it should be changed.

Karol

-- 
written by Karol Langner
Tue Jan 23 09:53:03 CET 2007