The project aims to bridge the AIMALL and Molden programs with cclib by adding support for writing wfx/wfn files and Molden format files.

Molden program supports reading input from GAMESS, Gaussian and MOPAC and some user written scripts add support for some other programs. cclib being the largest parsing library for QM program outputs could provide a one stop solution for making Molden files.

Bader's Atom in Molecule is a popular method to characterize individual atomic contributions to the electron density to much more intuitive atoms and bonds. AIMALL is the go-to program for doing AIM analysis. Having a wfx/wfn writer within cclib would bridge the two programs.

As stretch goals, I propose implementing either updating write support for .cube files which can be used with Henkelman group’s fast implementation for Bader charge integration or start building a parser for Molcas. The former is in-line with cclib's attempt to include modules for advanced analysis of quantum chemistry data, while support for the latter is a requested in cclib's github repository.

Organization

Student

Sagar Gaur

Mentors

  • ATenderholt
  • Karol Langner
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2017