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natedey / RINRUS

Residue Interaction Network ResidUe Selector
MIT License
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Gaussian template is adding an extra line between basis set specification and solvation parameters sometimes #45

Open natedey opened 4 months ago

natedey commented 4 months ago

This is causing Gaussian to ignore the

radii=uff alpha=1.2 eps=40.0

parameters, which messes up our CPCM calculations. I wonder if this is an interaction between input files that do not have ECPs?