Qbics Tutorial

First Tutorial

• Installing Qbics
• Density Functional Theory Calculations
  • The First Example: Water
  • Explanation of The First Example
  • More Basis Set Configurations
  • Use Pseudopotential
  • Good SCF Initial Guess
  • SCF Convergence Condition
• Molecular Mechanics Energy
  • Preface: Topology and Parameters
  • Periodic MM Calculations
  • Gas Phase MM Calculations
• Quantum Mechanics/Molecular Mechanics (QM/MM) Energy
  • Abscisic Acid in Water Sphere
  • Protein: With Boundary Bonds, Using PHO
• Geometry Optimization
  • Three Optimizations
  • Some Options
• Molecular Dynamics: Standard MD
  • The First Classic MD Example
  • An Ab Initio MD Example
  • An QM/MM MD Example

Excited States

• TSO-DFT for Excited State Energies
  • Core Excitated State
  • Doubly Excited States

Quick Links

• Quick Links
  • Qbics Related