cryos/avogadro — pull request #10 by lenkd (2014-10-07 08:25:59+00:00)
Title: Orca Input Deck and MO calculation for higher shells

Hi,
sry for using this way,but I hope it will be acceptable for you to review and hopefully merge my code via this pull request. I have not been able to create an account for kitware/gerrit stuff (several tries, at least 3 accounts created but non of them could be used for more than one login), so I finally gave up ...

This code supports an orca input deck, the calculation of MOs for shells F7 up to I13 (only for spherical coordinates) and reading orca output files and molden files written by Orca_2mkl for MO calculation.
I hope these features will be useful also for other users not only for the coworkers in our institute.
Thanks for all,
Dagmar