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by papoulia
Fri Aug 25, 2006 2:55 pm
Forum: VTSTTools
Topic: nebspline.pl and exts.dat
Replies: 1
Views: 10227

nebspline.pl and exts.dat

Nebspline.pl produces exts.dat which containing extrema found along the MEP. In my case, the plot of energy vs. reaction coordinate, after visual inspection, contains only one maximum. But exts.dat indicates that there should be four extrema. My question is, how reliable is this output. Spline ...