Transition State

In a continued TS run the program retrieves, apart from general geometry optimization data such as the Hessian - see above - only the latest TS search vector: the eigenvector of the (approximate) Hessian that points to the Transition State. All other TS-specific data are input-determined with corresponding defaults.

The ts search vector is stored in:

TS%mode to follow

A list of atomic coordinates (Cartesian or Z-matrix, depending on the type of optimization variables used. The underlying list of atoms has the atoms not necessarily in the order in which they have been given in input: rather they are grouped together by atom type.