XACS Workshop 2024
Introduction
1. HF and DFT Computation with XACS
2. Get started with MLatom@XACS
Intermolecular Interaction
1. Documentation of GAMESS-US Input
2. Practice in energy decomposition analysis with XEDA
3. Practice with BLW
4. Practice in energy decomposition analysis with SAPT
Valence Bond Theory
1. Slides for Basic VB Exercises
2. The Understanding of H
2
3. Computing of F
2
4. Resonance in C
6
H
6
5. Computing of O
2
6. Slides for Advanced Exercises
7. Computing of post-VBSCF methods
8. Computing of diabatic states with VB theory
9. Menshutkin Reaction NH
3
+ CH
3
Cl
\(\rightarrow\)
[NH
3
CH
3
]
+
+ Cl
-
10. Charge-shift bonding in propellane
Machine learning
1. Machine learning basics
2. ML for PES
3. Universal machine learning models
4. Spectroscopy
5. Transfer learning
6. Molecular dynamics
7. Transition state search and analysis
8. Active learning
9. Surface-hopping nonadiabatic dynamics
10. Delta-learning
Videos
1. Videos for basic courses
2. Videos for advanced courses
XACS Workshop 2024
4.
Practice in energy decomposition analysis with SAPT
View page source
4.
Practice in energy decomposition analysis with SAPT