ABCluster
Contents:
1. Introduction
2. Theoretical Background
3. ABCluster SKILL: Generating ABCluster Input with AI Coding Agents
4. atom: Atomic Clusters Using Force Fields
5. rigidmol: Rigid Molecular Clusters Using Force Fields
6. isomer: Atomic Clusters Using General Methods
7. geom: Global Optimization of Clusters
8. geom: Conformation Search
9. New Quantum Chemistry Methods for Clusters
9.1. For Molecular Clusters: Many-Body Energy Decomposition Analysis
10. Appendix
ABCluster
9.
New Quantum Chemistry Methods for Clusters
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9.
New Quantum Chemistry Methods for Clusters
In this part, we summarize some quantum chemical methods that are useful for clusters.
Contents:
9.1. For Molecular Clusters: Many-Body Energy Decomposition Analysis
9.1.1. TSO-EDA
9.1.2. Many-Body TSO-EDA
9.1.3. Input Examples
9.1.3.1. Example: EDA for GeH
3
F-NCH Complex by B3LYP-D3BJ/def2-SVP
9.1.3.2. Example: MB-EDA for Molecular Cluster (NH
4
+
)
2
(H
2
SO
4
)(HSO
4
-
)
2