Logo

Program

  • Compiling Qbics
  • Installing Qbics
  • Running Qbics

Input

  • Input File Format
  • Input Library

Tutorials: Basics

  • Density Functional Theory Calculations
  • Semi-empirical Quantum Chemistry Methods
  • Molecular Mechanics Calculations
  • Geometry Optimization
  • Using AI to Generate Qbics Input Files

Tutorials: Mechanism

  • Transition State Search
  • Energy Decomposition Analysis
  • Multi-State Energy Decomposition Analysis for Exciplexes

Tutorials: MD

  • Standard Molecular Dynamics Simulations
  • Metadynamics for Calculating Free Energy Surface
  • Path Integral Free-energy Perturbation

Tutorials: TSO-DFT, NOSI and MSDFT

  • TSO-DFT (1): Excited States
  • TSO-DFT (2): Diabatic States
  • MSDFT (1): All Types of Excited States
  • MSDFT (2): Core Ionizations and Excitations
  • MSDFT (3): Double Excitations
  • MSDFT (4): Charge Transfer Excitations

Tutorials: Paper Reproductions

  • Prediction of the Inverted Singlet-Triplet (IST) Energy Gap Using TSO-DFT

Keywords

  • basis
  • basinfo
  • charmm
  • eda
  • grimmedisp
  • md
  • mecp
  • mol and mol2
  • msdft
  • nddo
  • nosi
  • opt
  • output
  • pcm
  • pifep
  • pseudopotential
  • qmmm
  • scf
  • scfguess
  • tddft
  • thermo
  • wfn
  • xpol
  • xtb

Development

  • Developing Tools
  • Code Styles
  • Domain Logic
  • Git Commands

Quick Links

  • Quick Links
Qbics
  • Search

© Copyright 2026, Qbics Development Team.

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