Re: [cclib-devel] Hessian code for gaussianparser.py

[Noel O'B. <bao...@gm...>]

Looks really good. Having the tests is great. I particularly like the
way you stuck a full Hessian to vibfreq conversion in there. We might
move this out to the algorithms at some point to make it more widely
available.

I'll try to do the patch this weekend.

Feel free to contribute incognito, but I'm wondering who exactly do we
owe this code to. Google isn't exactly helpful in this case. :-)

- Noel

On 10 February 2010 03:28, Matt W <pb...@gm...> wrote:
> Hi Noel,
>   Attached is a patch file against rev 881.  I actually generated it with
> mercurial, so the -p1 option is needed with patch.  Molpro seems to use
> atomic units (Hartrees/Bohr^2) for the Hessian, and the Molpro parser
> doesn't do any conversion.  Gaussian uses the same units, so I also didn't
> do any conversion, although units of eV/Angstrom^2 would seem to be more
> consistent with other cclib quantities.
>
> I noticed that the Molpro parser was reading in atomic masses but they
> weren't being made public, so I changed that (in data.py) and wrote a test
> (testhess.py) that compares the vib freqs calculated from the Hessian and
> the masses to the freqs read in directly from the Gaussian or Molpro file.
> One strange thing is that Molpro prints abundance averaged atomic weights by
> default, while Gaussian prints relative atomic (isotopic) masses (carbon-12
> = 12 exactly).  If you'd rather not have the additional changes, the part of
> the patch against gaussianparser.py is fine on its own.
>
> Best Regards,
>
> Matt White
>
> On Sun, Feb 7, 2010 at 7:16 AM, Noel O'Boyle <bao...@gm...> wrote:
>>
>> Hi Matt,
>>
>> Sounds good. If you could send a patch to this list, we can take a
>> look. We already have some hessian code somewhere (I think?) so we
>> will need to make sure that the units are standardised and so forth.
>>
>> If you checked our code out of subversion, "svn diff" will create the
>> patch. Otherwise, use "diff -u oldfile newfile > a.patch". If all else
>> fails, just attach the modified file.
>>
>> - Noel
>>
>> On 5 February 2010 06:26, Matt W <pb...@gm...> wrote:
>> > Hello all,
>> >   I recently wrote a short bit of code for cclib to read the Hessian
>> > from a
>> > Gaussian output file.  If there is interest in adding this to the
>> > project,
>> > what is the best way to submit it?
>> >
>> > Best Regards,
>> >
>> > Matt W
>> >
>> >
>> >
>> >
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