Quantum Chemistry with Computational Packages

• Install setup for vmd
• Install setup for Orca
• Install setup for CP2K
• Install SchNetPack
• Install SpaiNN
• Install sharc
• Install setup for Deep Learning with RTX 3090
• Install setup for ESP_DNN-master
• Install setup for Deep Learning with Tesla K80

This section introduces the concepts of Ab initio MD through key topics:

• Born-Oppenheimer and Car-Parrinello Dynamics
• Time integration and thermodynamics
• DFT force calculation and basis sets
• Trajectory analysis and energy conservation

This section introduces the concepts of Quantum Levine through key topics:

• CHAPTER 14: Theorems of Molecular Quantum Mechanics
• CHAPTER 15: Molecular Electronic Structure
• CHAPTER 16: Electron-Correlation Methods
• CHAPTER 17: Semiempirical & Molecular-Mechanics Treatments

This section introduces the concepts and applications of the ORCA quantum chemistry package, focusing on commonly used computational methods:

• Single Point Energy Calculations
• Ab initio Molecular Dynamics (MD)
• Geometry Optimization & Frequency Analysis
• Time-Dependent DFT (TDDFT)
• Other Advanced Methods

This section introduces the concepts and applications of the CP2K software package, focusing on computational chemistry and materials modeling methods:

• Ab initio Molecular Dynamics (MD)
• Single Point Energy Calculations
• Geometry Optimization & Frequency Analysis
• Time-Dependent DFT (TDDFT)
• Other Advanced Methods & Tutorials