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optking

optking: A Python version of the PSI4 geometry optimization program by R.A. King

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4

Last push

65mo ago

Recent commits

Latest commits.

move tests inside module (#61)
16066d0Lori A. Burns65mo ago
updated version of black; and reformatted.
803bf5cRollin King65mo ago
reformatted
4e954fdRollin King65mo ago
Merge branch 'master' of github.com:psi-rking/optking
fa62c78Rollin King65mo ago
set memory and threads to send to qcengine
617bfd4Rollin King65mo ago

fix for mutliple fragments creation in schema (#59)

bcd7417AlexHeide67mo ago

added keyword that can help avoid choosing too collinear reference (#58)

2a95e8aRollin King67mo ago

out-of-plane (#56)

759df48Rollin King68mo ago

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