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Contents
Contents
OPTIM User Guide
David J. Wales
Date:
Last updated December 22, 2024
[0]Contentscontents
Contents
Introduction
The
odata
file
Keywords
Specification of Potentials
AR
AU, AG and NI
AX
AZ
BC
BE
C1
C6
CADPAC
CC
CD
CK
DFTB
DZ
FH
GAUSSIAN
GL
GO
IN
JC
JM
LM
LP
LS
LC
LM
M
ME
MP
MS
NIMET
NIHEAM7
P6
PL
PR
SB
SC
SI
SM
SW
Tosi
TH
Welch
W1, W2, W3, W4
xTB
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
Calculating (Quantum) Rates and Instanton Search
Bimolecular rates
Tunnelling splittings
Example
odata
Files
Bibliography
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