MODE — Specify eigenvector to follow during optimization.
MODE=n
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.
Copyright © 1992-2013 Semichem, Inc. All rights reserved. |