期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 11, 页码 5269-5276出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00816
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/J003921/1] Funding Source: researchfish
- EPSRC [EP/J003921/1] Funding Source: UKRI
Auxiliary basis sets specifically matched to the correlation consistent cc-pVnZ-F12 and cc-pCVnZ-F12 orbital basis sets for the elements H-Ar have been optimized at the density-fitted second-order Moller-Plesset perturbation theory level of theory for use in explicitly correlated (F12) methods, which utilize density fitting for the evaluation of two-electron integrals. Calculations of the correlation energy for a test set of small to medium sized molecules indicate that the density fitting error when using these auxiliary sets is 2 to 3 orders of magnitude smaller than the F12 orbital basis set incompleteness error. The error introduced by the use of these fitting sets within the resolution-of-the-identity approximation of the many-electron integrals arising in F12 theory has also been assessed and is demonstrated to be negligible and well-controlled. General guidelines are proposed for the optimization of density fitting auxiliary basis sets for use with F12 methods for other elements.
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