cclib
cclib copied to clipboard
Parse intrinsic reaction coordinate calculations from ORCA
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.