Dynamic Reaction Coordinate

C.I. Calculations

Vibrational Frequencies

Simple example: Formaldehyde, data set, output

Use of SYMMETRY

In simplifying the geometry optimization of benzene
Benzene data set using symmetry
Output from benzene calculation

Solid State Calculations

How to construct a data-set

Generating data for Graphical User Interfaces

Use keyword GRAPH or GRAPHF (for formatted data)

Simple example: p-nitroaniline, data set output