Keyword category:

Eigenvector Following

MODE=n

Description

The selection of which eigenvector to follow towards the transition state in a TS optimization at Stage 2 is given by MODE=n, where n is the number of the Hessian eigenvector to follow. The default value of n is 1 for TS, but if the TS mode changes to some higher mode during the optimization this can present a problem. To turn off mode following, and thus always follow the mode with the lowest eigenvalue, set MODE=0.

See also:

EF, TS