Welcome to PyFrag’ documentation!

Contents:

• PyFrag 2019
  • NOTICE(October 28 2021)
  • Motivation
  • Description
• Installation
  • Activation Strain Analysis (ASA) Module of PyFrag 2019
• Basic Usage Tutorial
  • Usage
  • Sample Input Example
  • Result example
• Main Specifications
• Simple Pyfrag Calculation
  • ADF
  • Gaussian
  • Orca
  • Turbomole
• Special Pyfrag Calculation
  • Open Shell ASA
  • New Open Shell ASA (Since ADF 2019)
  • Open Shell ASA Orbital Energy
  • Single Points
• Further Reading
  • Whole Time Monitor
• Further Information
  • History of PyFrag
  • Activation Strain Model
• Code Structure

Indices and tables

• Index

• Module Index

• Search Page