Section TS

Information about the Transition State search

modtrc

Defines the initial search direction. Positive value n: the n-th Hessian eigenvector (default:1). Negative value n: the Hessian eigenvector with the largest (absolute value) component in the n-th optimization variable

itrace

Index of the Hessian eigenvector that is being followed

neghes

The assumed number of negative eigenvalues of the Hessian at the Transition State. Should be 1: searches for higher-order transition states are not supported.

mode to follow

Direction vector in atomic coordinates (Cartesian or Z-matrix, depending on the variable geocrd) that corresponds to the current estimate of the unique Hessian eigenvector with negative eigenvalue