Alex Granovsky
gran@classic.chem.msu.su
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
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>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,
>Loïc