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psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
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NEW FEATURE: auxiliary bonds #78

Closed AlexHeide closed 1 year ago

AlexHeide commented 1 year ago

An option to add additional stretches between atoms that are < 2.5 covalent radii. The normal metric is 1.3 covalent radii. Atoms should not be connected in a bend or dihedral.

psi-rking commented 1 year ago

Added, but not currently on by default. Some broader testing before switching on would be good.