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xiaoruiDong
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RDMC
Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://xiaoruidong.github.io/RDMC/
MIT License
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TS jobs with gaussian and orca
#23
Closed
PattanaikL
closed
2 years ago
PattanaikL
commented
2 years ago
added ts opt and irc writers for gaussian
integrated xtb perl script
added gaussian ts optimizer
added gaussian irc ts verifier
harcoded multiplicity of orca and gaussian template writers to 1 (temp)
moved mol saving code for ts optimizers to parent class