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Part 1. Symmetric PTSB

• We redefine two reaction coordinates as two intrinsic reaction coordinates (IRCs), and then generate a numerical 2D-PES.
• This is a rare case since an IRC (i.e., red solid line in the following figure) ends at transition state (TS).
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Part 2. Asymmetric PTSB: ARC

• Here we introduce an artificial reaction coordinate (ARC; i.e., blue dash in the following figure) to connect two IRCs, and then build a numerical 2D-PES.
• This is more general that IRC ends at local minimum.
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Part 3. Partial OPT of 2D-PES

• Since we only define two axes properly, for the rest area it may deviate, thus we do Golden-section search to partial optimize (OPT) these grid points.