12:11:19 AM PDT - Sat, May 24th 2014 |
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Can anybody point me to the documentation about mepgs. I can't find any.
So
mswg - mass weight coordinstes
flip - ???
forward - forward irc direction
backward - backward irc direction
ircboth - ??? (both directions)
evib - Desired decrease in energy when following the imaginary normal mode away from a saddle point. (default=0.0001 Hartree) ???
stride - Determines how far apart points on the reaction path will be. STRIDE is used to calculate the step taken. (default = 0.1 sqrt(amu)*Bohr) ???
nircopt - number of optimization steps ???
maxmep - max optimization steps ???
nptopt - ???
eprec - ????
Sometimes I've got error:
norm not preserved
What's meaning of this error?
What's meaning of 2-nd geometry in *.bxyz and *.fxyz files? There is no corresponding energies in `grep \& *.nwo`.
1-st geometry is initial.
3-rd is a "point 0" of IRC
The answer can be given in the terms of http://www.cup.uni-muenchen.de/ch/compchem/geom/irc1.html
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