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Published 20 hours ago • verified publisher icon aromanro

Vibrational spectra

Open aromanro opened this issue 2 years ago • 0 comments

Having this https://github.com/aromanro/HartreeFock/issues/16 implemented, vibrational modes and frequencies could be computed.

It could even go further, computing line intensities.

aromanro avatar May 21 '22 07:05 aromanro