This is my first time with Q-CHEM I have included the input file at the bottom of this thread. Might I ask why there is only result for Geometries, where is the result for Frequencies ? Why the result for Geometries are all zeroes which seems entirely different from the Q-CHEM introductory slide ? $comment H2O $end $molecule 0 1 O 0.0000000 0.0184041 -0.00…

But we have encountered a new problem. We would like to get the total energy along the IRC direction, but we cannot find the values of the intrinsic reaction coordinate. And through I-Qmol only GEOMETRY vs Energy figure can be observed. Waiting for your reply.And How is the IRC figure obtained? 1 post - 1 participant Read full topic

Energy profile 0.00000 0.00000 -306.15570 0.00000 0.29023 0.04677 -306.15502 0.42577 0.60198 0.09701 -306.15405 1.03450 0.92089 0.14840 -306.15302 1.68137 1.23832 0.19956 -306.15236 2.09522 1.54303 0.24866 -306.15206 …