Note

This website is presently under development. The primary website for MOPAC is still http://openmopac.net until the majority of its contents have been migrated here.

BAR

no value

1 real value

real value

1 value:

1. The maximum fraction

SYNTAX : BAR=x

BAR=x
name	type	description
x	real	maximum fractional geometric change per iteration in SADDLE

In the SADDLE calculation [18], the distance between the two geometries is steadily reduced until the transition state is located. Sometimes, however, the user may want to alter the maximum rate at which the distance between the two geometries reduces. BAR is a ratio, normally 0.01, or 1 percent. This represents a maximum rate of reduction of the bar of 1 percent per step. Alternative values that might be considered are BAR=0.005 or BAR=0.001, although other values may be used. See also SADDLE.

If CPU time is not a major consideration, use BAR=0.001.