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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
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Coupled-cluster techniques for computational chemistry: The CFOUR program package
Devin A Matthews1, Lan Cheng2, Michael E Harding3
1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, USA.
The Journal of Chemical Physics
|June 8, 2020
Summary
The CFOUR program system offers advanced capabilities for coupled-cluster theory and molecular property calculations. Recent updates enhance its functionality, enabling new computational chemistry applications.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Theoretical Chemistry
Background:
- Overview of the CFOUR program system since its inception in 1989.
- Highlights established capabilities in high-level coupled-cluster theory.
- Focuses on recent and upcoming features.
Purpose of the Study:
- To provide an updated overview of the CFOUR program system.
- To detail lesser-known and recently released functionalities.
- To illustrate new capabilities with examples and discuss applications.
Main Methods:
- Review of CFOUR program evolution and features.
- Presentation of new functionalities with representative examples.
- Discussion of user education for new applications.
Main Results:
- Comprehensive overview of CFOUR's established and emerging capabilities.
- Demonstration of new features enabling novel computational chemistry applications.
- Insights into future directions and program support.
Conclusions:
- CFOUR is a continuously evolving program system for advanced computational chemistry.
- Recent developments expand its applicability in molecular property calculations.
- The program is accessible with outlined distribution and support channels.
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