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