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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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multifragment optimizations #5

Closed psi-rking closed 4 years ago

psi-rking commented 7 years ago

for dimers, trimers, etc. 1) use linear combination of atom coordinates to specify reference points for inter fragment coordinates 2) take geometry steps for inter fragment coordinates between frozen fragments analytically