Now LET means essentially "I know what I'm doing, override safety checks".
Currently, LET has the following meanings:
1.In a FORCE calculation, it means that the supplied geometry is to be used, even if the gradients are large.
2.In a geometry optimization, the specified GNORM is to be used, even if it is less than 0.01.
3.In a POLAR calculation, the molecule is to be orientated along its principal moments of inertia before the calculation starts. LET will prevent this step being done.
4.In a EF calculation, allow the
ΔHf to rise. Obviously, the
ΔHf should decrease on every step, but
sometimes, particularly with very flat potential energy surfaces, motion in
response to the gradients might not result in a decrease in energy. By
using LET, small increases in
ΔHf are allowed. This will allow the
gradient minimum to be reached. This is a well-defined point, whereas the
minimum in energy is not, so in this case the use of LET is justified.
Note that the use of LET will not result in motion to a different
minimum. 5. When comparing protein geometries, it means that hydrogen atoms
that would otherwise not be paired up, because they are on different residues,
are in fact paired up. 6. In a LOCATE-TS
calculation, do not perform a comparison of the reactants and products.
Useful only with small systems where the use of PDB labels can cause problems.
7. In a LBFGS calculation, the default number of cycles used in identifying the
lowest-energy geometry is increased from 30 to 60. Other values can be set
using LET(nnn), where "nnn" is the number of cycles to be used instead of 60.