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Re: Constraints and IRC in Firefly

Alex Granovsky
gran@classic.chem.msu.su


Dear Loic,

with Firefly, there is no way to compute IRC with geometry constrains.

Kind regards,
Alex Granovsky



On Mon Aug 4 '14 10:58am, Loic Joubert-Doriol wrote
---------------------------------------------------
>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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