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- Title
Efficient bond function basis set for π-π interaction energies.
- Authors
Yun Ding; Ye Mei; Zhang, John Z. H.; Fu-Ming Tao
- Abstract
Systematic study has been carried out to investigate the accuracy of mid-bond functions in describing π-π 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 ∼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 π-π interactions with the addition of only a minimal number of bond functions. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008
- Subjects
BENZENE; DIMERS; POTENTIAL energy surfaces; PERTURBATION theory; AROMATIC compounds; BASIS sets (Quantum mechanics)
- Publication
Journal of Computational Chemistry, 2008, Vol 29, Issue 2, p275
- ISSN
0192-8651
- Publication type
Article
- DOI
10.1002/jcc.20788