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austin-mroz / SMORES

Calculation of electric-field-based steric (Sterimol) parameters.
MIT License
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Add an option to optimize systems with xtb #13

Closed austin-mroz closed 1 year ago

austin-mroz commented 1 year ago

Presently, we only allow users to optimize systems with Psi4. While powerful, this is far more resource intensive than xtb.

austin-mroz commented 1 year ago

xtb and xtb-python are incompatible with present smores.yml environment.

austin-mroz commented 1 year ago

SMORES now writes input and batch submission script to perform geometry optimizations with xtb