The Chemistry Component Toolkit: cca-chem-apps

0.2.0

The Chemistry Component Toolkit is an experimental project using techniques developed by the Common Component Architecture (CCA) Forum to create a flexible toolkit for computational chemistry. Chemistry components based on the MPQC and NWChem programs are available. Optimization and linear algebra components based on Global Arrays, PETSc, and TAO may be integrated into component applications using adaptor code provided by the cca-chem-apps package. An automated suite of verification calculations is included in this package.

• Installation
• Verification

User's Reference

• Framework User Interface
• Example RC Files
• Other Input Files

Component Documentation

• OptimizationModelAdaptor.Adaptor

Developer's Reference

• Developer's Reference

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