期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 5, 页码 2151-2155出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400057w
关键词
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资金
- Czech Science Foundation [P208/12/G016]
- perational program Research and Development for Innovations of the European Social Fund [CZ 1.05/2.1.00/03/0058]
- Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic [61388963]
- Praemium Academiae, Academy of Sciences of the Czech Republic
We have quantified the effects of approximations usually made even in accurate CCSD(T)/CBS calculations of noncovalent interactions, often considered as the gold standard of computational chemistry. We have investigated the effect of excitation series truncation, frozen core approximation, and relativistic effects in a set of 24 model complexes. The final CCSID(T) results at the complete basis set limit with corrections to these approximations are the most accurate estimate of the true interaction energies in noncovalent complexes available. The average error due to these approximations was found to be about 1.5% of the interaction energy.
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