Frequently asked questions
- How to use the Advanced search?
Advanced search allows to create complex conditions for searching the database. The expression is formed from separate fields connected by logical operators. You can group the fields using brackets, added by the buttons on sides of the field. Wildcard % can be used to substitute any character. - CCSD(T)/CBS?
The CCSD(T)/CBS level can not be reached directly. Instead, MP2/CBS result is obtained by extrapolation from calculations in growing basis sets, and then the difference between MP2 and CCSD(T) value is calculated in a largest suitable basis set and added to the MP2/CBS result. For details, see following papers:
Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. Chemical Physics Letters 1998, 286, 243.
Halkier, A.; Helgaker, T.; Jorgensen, P.; Klopper, W.; Olsen, J. Chemical Physics Letters 1999, 302, 437. Jurecka, P.; Hobza, P. Chemical Physics Letters 2002, 365, 89. - How to cite data from the database?
The rules for citing data obtained from database are listed on the How to cite page. - How are the data licensed?
The data in the database are free and can be used without any restrictions as long as their source is cited properly. Use of the BEGDB website is subject to Terms and conditions. - I want to publish my results here!
The database is now in a stage of testing. We plan to open it to other authors in near future. If you are interested in publication of your data here, please contact the administrator.