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I just noticed that #34 addresses the second point. |
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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_lotclass did not receive**lot_optionslike the others, and thus crashed. I added the options and everything seems to work. I'm guessing that it was a bug?