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xiaoruiDong / 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
23 stars 1 forks source link

integrate ase orca calculator #18

Closed PattanaikL closed 2 years ago

PattanaikL commented 2 years ago

allow sella to use orca calculator to use other semiempirical methods for TS optimization. Currently supports AM1 and PM3, but any calculator supported by orca is possible to include