search

aoterodelaroza / critic2

Analysis of quantum chemical interactions in molecules and solids.
Other
100 stars 35 forks source link

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.