| 11:40:41 PM PST - Fri, Nov 28th 2014 |
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How do we know that the initial configuration is a saddle point ? Only in this case it is possible to use the MEPGS code and Forward, Backward displacements lead to a decrease in energy.
So firstly optimize saddle more carefully, and run the calculation again with
Quote:username
mepgs
maxmep 300
maxiter 200
inhess 2
xyz
evib 0.0005
stride 0.01
Backward
mswg
end
if the 200 steps will not be enough, look *.bxyz file, and increase the stride or maxiter, so total displacement (stride*maxiter) will be enough to achieve a product or reactant geometry, because stride is a measure of the distance between adjacent geometries in * bxyz file, measured in sqrt(amu)*Bohr.
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