#59 Update to Gaussformat.cpp and related code to extract more data.

[Anonymous]

This patch add functionality to extract true enthalpy of formation from Gaussian calculations of G2/G3/G4 type or CBS-QB3. An additional data file is added with correction terms. In addition this patch extracts from gaussian files the following properties:
- quadrupole
- polarizability tensor
- electrostatic potential fitting points and potential values
- program name and version
- method of the calculation (e.g. B3LYP)
- basis set

[Michael Banck]

Thanks for the patch! We would like to credit you, so unless you prefer to stay anonymous (which would be fine as well, of course), let use know your name and/or alias.

[Geoff Hutchison]

Thanks for the patch! We would like to credit you, so unless you prefer to stay anonymous (which would be fine as well, of course), let use know your name and/or alias.

This is clearly from David van der Spoel based on his recent mailing list discussions.

-Geoff

[Anonymous]

Correct, David van der Spoel, Uppsala University, Sweden.

[David van der Spoel]

Now not anonymous anymore :).

[David van der Spoel]

Slight fix: basis set information is only extracted from the method line.
Anything I can do to speed up incorporation into trunk?
Do I need to add a test case?

[Noel O'Boyle]

A test case will ensure that your code will not bit-rot (that is, that a future commit will not affect your work). I would encourage you to write one, but it's not compulsory.

[Chris Morley]

Committed to trunk r5045