Interface to WFA Molcas

steabert / molpy

Molcas wavefunction assistent

GNU General Public License v2.0

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Interface to WFA Molcas #13

Closed felixplasser closed 7 years ago

felixplasser commented 7 years ago

Hi Steven,

This version of penny has an added function --wfaorbs that allows to extract the orbitals written by the &WFA module of molcas. This is compatible with the newest Openmolcas version that I just pushed to the Molcas repository.

-Felix

steabert commented 7 years ago

I unfortunately don't have time to review this, but I trust your judgement :)