Peer reviewed
Direct linkERIC Number: EJ773304
Record Type: Journal
Publication Date: 2007-Jul
Pages: 5
Abstractor: Author
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation
Bowen, J. Philip; Sorensen, Jennifer B.; Kirschner, Karl N.
Journal of Chemical Education, v84 n7 p1225-1229 Jul 2007
The analysis explains the basis set superposition error (BSSE) and fragment relaxation involved in calculating the interaction energies using various first principle theories. Interacting the correlated fragment and increasing the size of the basis set can help in decreasing the BSSE to a great extent.
Descriptors: Chemistry, Computation, Energy, Interaction, College Science, Science Instruction, Science Activities
Division of Chemical Education of the American Chemical Society. Subscription Department, P.O. Box 1267, Bellmawr, NJ 08099-1267. Tel: 800-691-9846; Tel: 856-931-5825; Fax: 856-931-4115; e-mail: jchemed@egpp.com; Web site: http://jchemed.chem.wisc.edu/
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A
