Name

OMIN — Specify minimum overlap between successive TS search vectors.

Synopsis

 OMIN=n.n
			

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.

Abbreviation:

none

Requires:

EF or TS.

Default value:

0.8

See also:

DDMAX, DDMIN, DMAX, OPTMAX, HESS