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Published 20 hours ago • verified publisher icon jensengroup

ENHANCEMENT: Support for changing multiplicity

Open exergonic opened this issue 10 years ago • 3 comments

Would it be possible to include the ability to change the spin multiplicity of the molecule? I see questions come up on reddit.com/r/askchemistry about singlet vs triplet orbitals, geometries, etc.

exergonic avatar Feb 26 '15 21:02 exergonic

It is definitely possible, and shouldn't be that hard to implement. My time is very limited at the moment, but might be something for this summer. However you are very welcome to fork and commit, and I will be happy to include the changes in the live version.

charnley avatar Feb 27 '15 13:02 charnley

Has anyone implemented this featur? You would like to try modifying the code.

vladislavivanistsev avatar Jan 28 '19 07:01 vladislavivanistsev

@vladislavivanistsev Nope, this has not been implemented. However I'm working on a complete rewrite of the backend in Python for simplicity (since most of the chem-informatic is in Python). It still needs some work but I will push it github soon.

charnley avatar Jan 28 '19 12:01 charnley