Geometry Optimization Data Set for Formic Acid
Output file for Formic Acid
Data Set for a single-point calculation of Formic Acid
   

Transition state location

Strategy

MOZYME (Giant Molecules)

Overview and Introduction
Simple MOZYME example
Eigenvectors and eigenvalues in MOZYME
Identifying charged sites
 

C.I. Calculations

States resulting from one-electron excitations

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