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Published 20 hours ago • verified publisher icon materialsproject

Q-Chem initial_hessian handling

Open samblau opened this issue 2 years ago • 1 comments

Small change to sets.py to better handle initial hessian for new geometry optimizer

Still need to add a test to go along with it

samblau avatar Sep 21 '23 21:09 samblau

was this accidentally left in draft mode?

janosh avatar May 04 '24 10:05 janosh