Next:
Introduction
OPTIM User Guide
David J. Wales
Last updated October 20, 1999
Introduction
The
odata
file
Specification of Potentials
Ar
Au, Ag and Ni
Ax
Az
Be
C6
CADPAC
Cc
Fh
GAUSSIAN
Gl
In
Jc
Jm
Lp
Ls
M
Me
Mp
Ms
P6
Pl
Sc
Si
Tosi
Welch
W1, W2, W3, W4
Rotating Clusters
Search Types
Conjugate Gradient and Hybrid Searches
Eigenvector-Following Transition State Searches
Other Search Types
Eigenvalue Shifting
Running OPTIM
Step Scaling Criteria
Point Group Determination
Restarting a Calculation
Calculating Pathways
Output
Auxiliary programs
Example
odata
Files
Changes
Version of 2/9/99
Version of 8/4/99
Version of 27/1/99
Version of 5/1/99
References
About this document ...
David Wales
10/20/1999
