Welcome to pyoptking’s documentation!

Contents:

• Getting Started
  • Installation and Setup
  • Running through QCEngine
  • Running through Psi4 - Development
  • Running through an OptHelper
• Convergence
  • IRC Convergence
• Optimization Algorithms
  • API Documentation
  • optking.stepAlgorithms Module
  • optking.linesearch Module
  • optking.IRCfollowing Module
• The Molecular System
  • optking.molsys Module
  • optking.frag Module
  • optking.dimerfrag Module
• General Recommendations
• Adding Constraints to the Optimization
  • Frozen Coordinates
  • Ranged Coordinates
  • Adding Forces
• Multifragment Optimizations
  • HBond
  • Stre
  • Bend
  • Tors
• Keywords and Options
  • optking.optparams Module

Indices and tables

• Index

• Module Index

• Search Page