期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 3, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3159672
关键词
ammonia; coupled cluster calculations; hydrogen bonds; intermolecular forces; water
资金
- Royal Society of New Zealand
We have optimized the lowest energy structures and calculated interaction energies for the H2O-H2O, H2O-H2S, H2O-NH3, and H2O-PH3 dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X=D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. In general we find that CCSD(T)-F12 results obtained with the VTZ-F12 basis set are better than the conventional CCSD(T) results obtained with an aug-cc-pV5Z basis set. We also investigate two ways to reduce the effects of basis set superposition error with conventional CCSD(T), namely, the popular counterpoise correction and limiting diffuse basis functions to the heavy atoms only. We find that for a given cardinal number, these selectively augmented correlation consistent basis sets yield results that are closer to the complete basis set limit than the corresponding fully augmented basis sets. Furthermore, we find that the difference between standard and counterpoise corrected interaction energies and intermolecular distances is reduced with the selectively augmented basis sets.
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