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ZimmermanGroup / pyGSM

Thermal and photochemical reaction path optimization and discovery
MIT License
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Added solvation for xTB #35

Closed RaphaelRobidas closed 2 years ago

RaphaelRobidas commented 2 years ago

This commit adds the option to use solvation with the xTB levels of theory. There is no change to the calculation when no solvent is specified.

Also, I initially couldn't get the code working with xTB. Upon investigation, it seems that the xTB_lot class did not receive **lot_options like the others, and thus crashed. I added the options and everything seems to work. I'm guessing that it was a bug?

RaphaelRobidas commented 2 years ago

I just noticed that #34 addresses the second point.