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duartegroup / autodE

automated reaction profile generation
https://duartegroup.github.io/autodE/
MIT License
173 stars 52 forks source link

Solvent not being added with G09 for TS quick-reaction coordinate #333

Closed shoubhikraj closed 5 months ago

shoubhikraj commented 7 months ago

For quick reaction coordinate check, solvents are not being added to the input file with G09 (at least).

t-young31 commented 7 months ago

https://github.com/duartegroup/autodE/blob/034743cb1b679711fb3801ebbd97f02a4b3c1acf/autode/transition_states/base.py#L467-L472