next up previous contents index
Next: BIRADICAL (C) Up: Definitions of keywords Previous: AM1 (C)   Contents   Index

BAR=n.nn (W)

In the SADDLE calculation 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 0.15, or 15 percent. This represents a maximum rate of reduction of the bar of 15 percent per step. Alternative values that might be considered are BAR=0.05 or BAR=0.10, although other values may be used. See also SADDLE.

If CPU time is not a major consideration, use BAR=0.03.



root 2003-07-07