Name
OMIN — Specify minimum overlap between successive TS search vectors.
Description
This value is the minimum overlap between the old vector along which energy is maximized
and the projected vector along which energy is maximized for a
TS search in
Stage 2. If a step is rejected on this
basis, one (or possibly more) lines with the same
OPTMAX number appear in the output
file. The default OMIN value is 0.8, which allows fairly large changes to occur, and should be
suitable for most simple systems. For difficult transition states, use a value of OMIN=0.9 and
HESS=3 is recommended. Values for OMIN
larger then 0.9 will likely not work and may cause the optimization to fail.
