Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions

Journal of Chemical Theory and Computation
Narendra Nath Dutta, Konrad Patkowski

Abstract

We investigate the effect of adding midbond basis functions on the performance of various conventional and explicitly correlated (F12) estimates of complete basis set limit coupled-cluster (CCSD(T)/CBS) noncovalent interaction energies. In particular, we search for an improved "silver standard" of interaction energy calculations for systems where the CCSD(T) computation is feasible in a double-ζ basis but not in a triple-ζ one. We follow a recent study ( Sirianni J. Chem. Theory Comput. 2017 , 13 , 86 ) of different CCSD(T)-F12 variants in midbondless bases over the A24 and S22 benchmark interaction energy databases, and extend Dunning's correlation-consistent basis sets with three different midbond sets. The addition of bond functions is highly beneficial for conventional CCSD(T) and most CCSD(T)-F12 variants, improving both the CCSD part and the unscaled triples contribution. However, the commonly used scaling of triples by the ratio of the MP2-F12 and MP2 correlation energies usually overshoots: as a result, the scaled triples term gets worse upon the addition of bond functions. In contrast, a milder triples scaling by the ratio of the CCSD-F12b and CCSD correlation energies ( Brauer , Phys. Chem. Chem. Phys. 2016 , 18 , 209...Continue Reading

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Citations

Aug 24, 2019·The Journal of Chemical Physics·Monika Kodrycka, Konrad Patkowski
Jun 9, 2020·The Journal of Chemical Physics·Holger KruseJiří Šponer
Feb 20, 2021·Journal of Chemical Theory and Computation·Monika Kodrycka, Konrad Patkowski
Dec 21, 2019·Journal of Chemical Theory and Computation·Silvia AlessandriniCristina Puzzarini
Sep 11, 2019·Journal of Chemical Theory and Computation·Monika KodryckaKonrad Patkowski
Nov 6, 2021·Journal of Computational Chemistry·Regina MatveevaIda-Marie Høyvik

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