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