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Introduction
OPTIM2 User Guide
David J. Wales
Last updated October 28, 2002
Introduction
The
odata
file
Changes from OPTIM
Keywords
Specification of Potentials
AR
AU, AG and NI
AX
AZ
BE
C6
CADPAC
CC
DZ
FH
GAUSSIAN
GL
IN
JC
JM
LP
LS
LC
M
ME
MP
MS
P6
PL
PR
SC
SI
SM
SW
Tosi
TT
Welch
W1, W2, W3, W4
Rotating Clusters
Second-Derivative Based Searches
Gradient-Only and Hybrid Searches
Eigenvalue Shifting
Running OPTIM
Step Scaling Criteria
Point Group Determination
Calculating Pathways
Double-Ended Searches
Output
Auxiliary Programs
Example
odata
Files
Changes
Version of 15/3/00
Version of 23/3/01
Version of 3/5/01
Version of 30/5/01
Version of 6/2/02
Bibliography
About this document ...
David Wales 2002-10-28
