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Parse intrinsic reaction coordinate calculations from ORCA

Open schneiderfelipe opened this issue 4 years ago • 4 comments

Intrinsic reaction coordinate (IRC) calculations are available in ORCA since version 4.2.0. It would be nice to be able to parse them, as similarly done for Gaussian logfiles.

Attached I send an example logfile (cope.zip) of an IRC calculation in ORCA 4.2.1. I believe this example is representative, in which an IRC calculation is done after both TS optimization and Hessian calculation.

schneiderfelipe avatar Apr 21 '20 18:04 schneiderfelipe