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#158 Documentation on quantum chemistry file formats

open
nobody
5
2012-10-23
2011-02-19
Seth Call
No

Openbabel is advertised as an open source application that supports quantum chemistry packages like Gamess, Gaussian, and NWChem. Can you please provide better documentation for these types of quantum packages?

I'm developing an open source application at https://sourceforge.net/projects/atomicglobalmin/ . This program has built in functions for reading and writing Gaussian files, and I would like to use openbabel to support additional packages. It has been very challenging to learn how to use open babel with these packages. Here are some specific questions:

  1. How to read the SCF energy (without the rotational or vibrational energy).
  2. How to create an input file with a method and basis set

Is the first item supported with openbabel? The second one is described at http://openbabel.org/wiki/Keywords. When I first read this, I thought it would help me set these keywords and write an input file in for a user specified quantum chemistry program. After looking through the example, I'm not sure this is the case. Does openbabel do this? If it doesn't that's fine, but I would like to know. If it does, I would like to know how to do it?

Thanks for writing an opensource application that provides such great cross-platform support!

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