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ZimmermanGroup / pyGSM

Thermal and photochemical reaction path optimization and discovery
MIT License
50 stars 26 forks source link

Fix lot of issues and bugs #32

Closed ms860309 closed 3 years ago

ms860309 commented 3 years ago

Fix QChem (already tested) for #15 . Fix a missing "s" char in se_gsm. Fix frozen atoms for #33 . Add args for support different xtb Hamiltonian, accuracy and electronic temperature for #28 .

craldaz commented 3 years ago

Thanks!