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ZimmermanGroup / pyGSM

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

The specified charge is now passed on to the xTB Calculator #25

Closed RaphaelRobidas closed 3 years ago

RaphaelRobidas commented 3 years ago

The xTB Calculator object accepts the charge as optional argument. Since the charge is already in the xTB_lot object, it can directly to passed on to support charged systems.