The aISS program looks fantastic. I just tried the first example in the documentation and the lowest energy structure looks surprising to me (output attached). Several covalent bonds have broken and rearranged from the two input structures to give a covalent adduct plus trifluoromethane. I wanted to double check if the behavior is reproducible on your end? If so, is this a bug or a limitation of the model or perhaps I am missing something? Thanks for the awesome program. I am eager to try it out in other systems.
The aISS program looks fantastic. I just tried the first example in the documentation and the lowest energy structure looks surprising to me (output attached). Several covalent bonds have broken and rearranged from the two input structures to give a covalent adduct plus trifluoromethane. I wanted to double check if the behavior is reproducible on your end? If so, is this a bug or a limitation of the model or perhaps I am missing something? Thanks for the awesome program. I am eager to try it out in other systems.
final_structures.txt