Welcome to qmflows-namd’s documentation!

Contents:

Introduction

• QMFlows-NAMD
  • Installation
  • Advantages and Limitations
  • Interface to Pyxaid
  • Overview
• Theory
  • Nonadiabatic coupling matrix
  • Nonadiabatic coupling algorithm implementation

Tutorials

• Introduction to the Tutorials
  • Known Issues
  • Reporting a bug or requesting a feature
• Derivative coupling calculation
  • Preparing the input
  • Setting up the calculation
  • Merging the chunks and recalculating the couplings
  • Restarting a Job
  • Reporting a bug or requesting a feature
• Absorption Spectrum
  • Reporting a bug or requesting a feature
• Distribute Absorption Spectrum
  • Reporting a bug or requesting a feature

Indices and tables

• Index
• Module Index
• Search Page