[cclib-devel] Regarding recent email on OpenBabel list

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

This sounds very interesting. I am involved in a Python project called
cclib, http://cclib.sf.net, which sounds like it has several of the
same aims, although it currently does not parse Gaussian formatted
checkpoint files.

I would be interested in knowing exactly what the aims of your project
are, and whether there is some way we could work together.

Noel

>   I have seen recently that the Gaussian formatted checkpoint file
> format is not (yet) supported by OpenBabel. I have already programmed a
> parser (in Python), which can extract the following data :

>  1) geometry
>  2) Hessian
>  3) Raman / Raman optical activity data :
>   a) derivatives of the polarizability tensor (alpha)
>    b) derivatives of the optical rotation tensor (G')
>    c) derivatives of the D-Q polarizability tensor (A)

>  4) Infrared / vibrational circular dichroism data :
>   a) Derivatives of the electric dipole moment (APT)
>    b) Derivatives of the magnetic dipole moment (AAT)

>  It would be not a big problem to contribute a C++ code for OpenBabel. Tell me if someone still needs the support
> for the format and what exactly is desired. The Python code will be published (under GNU GPL) soon on sourceforge.net
> as a part of a library for visualizing vibrational Raman optical activity (VROA) data.


>  With best regards,
>  Maxim Fedorovsky.