Coupled-cluster techniques for computational chemistry: The CFOUR program package
Johns Hopkins University · Southern Methodist University · +6 more institutions
Abstract
An up-to-date overview of the CFOUR program system is given. After providing a brief outline of the evolution of the program since its inception in 1989, a comprehensive presentation is given of its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties. Subsequent to this generally well-known background information, much of the remaining content focuses on lesser-known capabilities of CFOUR, most of which have become available to the public only recently or will become available in the near future. Each of these new features is illustrated by a representative example, with additional discussion targeted to educating users as to classes of applications that…
Citation impact
- FWCI
- 52.28
- Percentile
- 100%
- References
- 441
Authors
9- DADevin A. MatthewsCorresponding
Johns Hopkins University, Southern Methodist University, University of Florida, Ludwig-Maximilians-Universität München
- LCLan Cheng
Johns Hopkins University, Southern Methodist University, University of Florida, Ludwig-Maximilians-Universität München
- MEMichael E. Harding
Karlsruhe Institute of Technology, Johns Hopkins University, Southern Methodist University, University of Florida
- FLFilippo Lipparini
University of Pisa, Johns Hopkins University, Southern Methodist University, University of Florida, Ludwig-Maximilians-Universität München
- SSStella Stopkowicz
Johns Hopkins University, Southern Methodist University, Johannes Gutenberg University Mainz, University of Florida
Topics & keywords
- Speculation
- Presentation (obstetrics)
- Computer science
- Cluster (spacecraft)
- Data science
- Programming language
- Quality Education