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aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
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Associated Atomic Basin / Attractor Index #38

Closed ecbrown closed 3 years ago

ecbrown commented 3 years ago

Is it possible to extract the associated attractor from a starting POINT x.r y.r z.r? That is, where the gradient ascent path ends up.

ecbrown commented 3 years ago

False alarm, I had a syntax error in my FLUXPRINT statement. Sorry for the noise!

aoterodelaroza commented 3 years ago

No worries ;). I was right now writing the answer.