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OPTIM User Guide

David J. Wales

Date: Last updated January 27, 2025

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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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