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Introduction
OPTIM3 User Guide
David J. Wales
Last updated June 7, 2007
Introduction
The
odata
file
Keywords
Specification of Potentials
AR
AU, AG and NI
AX
AZ
BC
BE
C1
C6
CADPAC
CC
CD
CK
DZ
FH
GAUSSIAN
GL
GO
IN
JC
JM
LM
LP
LS
LC
LM
M
ME
MP
MS
P6
PL
PR
SC
SI
SM
SW
Tosi
TH
TT
Welch
W1, W2, W3, W4
Z1, Z2
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
Bibliography
About this document ...
David Wales 2007-06-07
