pyoptking

Contents:

  • Getting Started
  • Convergence
  • Optimization Algorithms
  • The Molecular System
  • General Recommendations
  • Adding Constraints to the Optimization
  • Multifragment Optimizations
  • Keywords and Options
pyoptking
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Welcome to pyoptking’s documentation!

_images/optking.jpeg _images/s8.png

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

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© Copyright 2018, R. A. King and A. Heide.

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