• XACS Docs
    XMVB XEDA MLatom MLatom-CN
    Cloud Computing Workshop-2023 ToruĊ„ workshop 2023
  • XACS Home
  • Products
  • Support
  • About
  • Cloud Computing
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 H2
  • 3. Computing of F2
  • 4. Resonance in C6H6
  • 5. Computing of O2
  • 6. Slides for Advanced Exercises
  • 7. Computing of post-VBSCF methods
  • 8. Computing of diabatic states with VB theory
  • 9. Menshutkin Reaction NH3 + CH3Cl \(\rightarrow\) [NH3CH3]+ + 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
  • Search

© Copyright 2024, Xiamen Atomistic Computing Suite.

Built with Sphinx using a theme provided by Read the Docs.