Efficient bond function basis set for pi-pi interaction energies
(c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 2 vom: 30. Jan., Seite 275-9 |
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| Weitere Verfasser: | , , |
| Format: | Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't Benzene J64922108F |
| Zusammenfassung: | (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008. Systematic study has been carried out to investigate the accuracy of mid-bond functions in describing pi-pi interactions in benzene dimer. Potential energy curves are calculated for the sandwich, T-shaped, and parallel-displaced configurations of benzene dimer by adding bond functions in MP2 (second-order Møller-Plesset perturbation theory) calculations with a wide range of split-valence and augmented, correlation-consistent basis sizes. At MP2 level, the largest basis set used with a bond function (denoted aug-cc-pVDZf-6s6p4d2f) differs by only approximately 0.1 kcal/mol relative to the result obtained from the standard aug-cc-pVQZ basis calculation (without the bond function). The calculated potential energy curves from the bond function basis aug-cc-pVDZf-6s6p4d2f and the larger standard basis aug-cc-pVTZ are in excellent agreement with each other for all three configurations. The number of bond function basis aug-cc-pVDZf-6s6p4d2f is 526 compared to 828 of aug-cc-pVTZ and 1512 of aug-cc-pVQZ. Current study shows that bond functions can be effectively employed to give accurate description of pi-pi interactions with the addition of only a minimal number of bond functions |
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| Beschreibung: | Date Completed 27.03.2008 Date Revised 21.11.2013 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |