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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

fixed coordinates #4

Closed psi-rking closed 7 years ago

psi-rking commented 7 years ago

user specifies target value not yet ported from C++ code algorithm is not great but usually works.

psi-rking commented 7 years ago

Completed with test case.