Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit? 论文

2013Journal of Chemical Theory and Computation引用 477

Crystallography and molecular interactionsComputational Drug Discovery MethodsAdvanced Chemical Physics Studies

Computational Drug Discovery Methods Crystallography and molecular interactions Advanced Chemical Physics Studies

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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 CCSD(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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Pavel Hobza

Jan Řezáč

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit? 论文

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