Re: [cclib-devel] MP2 calculations

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

> This leads me to another question. In the current implementation, if a user
> has a parsed cclib object, and sees the scfenergies attribute, how does he
> know whether these energies are from Hartree-Fock, DFT, or AM1/PM3
> calculations? In other words, to what extent are the calculation options
> parsed, so that they can be taken from a LogFile object?

The calculation options are not parsed at all.

The overall goal of cclib is not to extract every piece of information
from a log file, but to extract information useful for algorithms, or
visualisation, and to do this equally for 'all' comp chem packages. We
want to make it easy for others to implement comp chem algorithms that
take the overlap matrix, do some matrix, and output the 'atoms in
molecules' charges, for example.

I presented some of the reasons for cclib at a conference a few months
ago. Check out:
   http://cclib.sourceforge.net/wiki/index.php/Complife06

Noel