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Constraints and IRC in Firefly

Loic Joubert-Doriol
loic.joubert.doriol@gmail.com


Dear Firefly users,

I am wondering if it is possible to run intrinsic reaction coordinate (IRC) runs with some geometry constrains (either in Cartesian or internal coordinates).

I tried already with Cartesian coordinates using the IFREEZ in STATPT but was unsuccessful: the corresponding Cartesian coordinates changed along the IRC (I even don't think that Firefly go through STATPT for IRC runs).

Has one already done this type of calculation with Firefly? If yes, can you help me?

Thanks a lot,
Loc


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