nano-qmflows
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Introduction

  • nano-qmflows
  • Theory

Tutorials

  • Introduction to the Tutorials
  • Derivative coupling calculation
  • Absorption Spectrum
  • Distribute Absorption Spectrum

Library Documentation

  • Command line interface
  • CP2K Interface
  • Derivative Couplings
  • Molecular Orbitals
  • Integrals
  • Workflows
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  • Welcome to nano-qmflows’s documentation!
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Welcome to nano-qmflows’s documentation!¶

Contents:

Introduction

  • nano-qmflows
    • 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

Library Documentation

  • Command line interface
    • Running a workflow
    • Workflows distribution
  • CP2K Interface
  • Derivative Couplings
  • Molecular Orbitals
  • Integrals
  • Workflows

Indices and tables¶

  • Index

  • Module Index

  • Search Page

Next

© Copyright 2020, Felipe Zapata and Ivan Infante Revision e176ade9.

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