CHAIN 

Description

CHAIN is a tool for finding a specific transition state lying between the two provided minima on the path of transformation suggested by the guess transition state. For multi-step reaction mechanisms, only the highest transition state will be isolated and reported. Three separate geometries must be given: the first geometry is an approximate transition state, the second and third geometries are the left and right minima, respectively. It is important to use the same format and connectivity for all three geometries.

If FORCE or LFORCE is also specified, then IR frequencies will be computed for each extrema on the chain path. In the case of FORCE, thermodynamic properties will be computed along with the IR frequencies.

CHAIN has been superseded by CHN (also FULLCHN and CHECKCHN) and is kept to maintain old input files. (See Chapter 8, CHN Methodsfor more details.)

See also:

CHN, TS, LTRD.