Title
Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples
Department
Department of Chemistry
Document Type
Article
Publication Date
10-2008
Abstract
Our previous benchmark CCSD(T)/ complete basis set limit calculations were collected into a database named begdb - Benchmark Energy and Geometry DataBase. Web-based interface to this database was prepared and is available at www.begdb.com. Users can browse, search and plot the data online or download structures and energy tables.
Recommended Citation
Řezáč, J.; Jurecka, P.; Riley, K E.; Cerny, J.; Valdez, H.; Pluháčková, K.; Berka, K.; and Řezáč, T., "Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples" (2008). Faculty and Staff Publications. 119.
https://digitalcommons.xula.edu/fac_pub/119
Comments
DOI: 10.1135/cccc20081261