Logo

First Tutorial

  • Installing Qbics
  • Density Functional Theory Calculations
  • Molecular Mechanics Energy
  • Quantum Mechanics/Molecular Mechanics (QM/MM) Energy
  • Geometry Optimization
  • Molecular Dynamics: Standard MD

Excited States

  • TSO-DFT for Excited State Energies

Quick Links

  • Quick Links
Qbics
  • »
  • Qbics Tutorial
  • View page source

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
Next

© Copyright 2023, Qbics Team.

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