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Basis set convergence of the coupled-cluster correction, : Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
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10.1063/1.3659142
/content/aip/journal/jcp/135/19/10.1063/1.3659142
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3659142

Figures

Image of FIG. 1.
FIG. 1.

Basis set convergence of for (a) water dimer, (b) formic acid dimer, (c) formamide dimer, (d) methane dimer, (e) ethene·ethine complex, and (f) ethene dimer. Hierarchical Dunning basis sets aDZ–a6Z (red bars) as well as their two-point Helgaker extrapolations (blue bars) are plotted, showing poor reliability of double-ζ results. All systems exhibit a “turnover” basis before which CBS estimates are unreliable and after which the term converges monotonically.

Image of FIG. 2.
FIG. 2.

Performance of double-ζ basis sets for the correction. For the S22 test set, (a) mean absolute deviations and (b) mean absolute percent deviations are assessed in relation to S22B benchmark CCSD(T)/CBS values. While the specially modified 6-31G*(0.25) and 6-31G**(0.25,0.15) basis sets yield low errors for hydrogen-bonding, they are significantly worse for dispersion-bound systems, and only aug-cc-pVDZ reaches an overall MAD for S22B of less than 0.1 kcal mol−1.

Image of FIG. 3.
FIG. 3.

Mean absolute deviation (MAD) for various explicitly correlated methods using the aug-cc-pVDZ basis versus S22B benchmark CCSD(T)/CBS values. The method labeled “MP2/CBS + δ F12b/aDZ” is included to show the best performance of an estimated CCSD(T) approach that uses a MP2/CBS and a correction in an aug-cc-pVDZ basis.

Tables

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Table I.

Benchmark interaction energies (kcal mol−1) for the S22B database with references from which each component was taken.

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Table II.

S22B benchmark interaction energies and differences (kcal mol−1) with respect to Jurecka et al. (Ref. 11, original publication), Podeszwa et al. (Ref. 38, revision), and Takatani et al. (Ref. 37, S22A revision) literature values.

Generic image for table
Table III.

HBC6A benchmark interaction energies (using HF/aQZ, MP2/CBS(aTZ,aQZ) extrapolation, and /aTZ components) and differences (kcal mol−1) with respect to Thanthiriwatte et al. (Ref. 36, original publication using /CBS(aDZ,aTZ) extrapolation); formic acid (FaOO) and formamide (FaON) dimers at various intermolecular distances (in Å).

Generic image for table
Table IV.

HBC6A benchmark interaction energies (using HF/aQZ, MP2/CBS(aTZ,aQZ) extrapolation, and /aTZ components) and differences (kcal mol−1) with respect to Thanthiriwatte et al. (Ref. 36, original publication using /CBS(aDZ,aTZ) extrapolation); dimers of formic acid (FaOO), formamide (FaON), and formamidine (FaNN) at various intermolecular distances (in Å).

Generic image for table
Table V.

HBC6A benchmark interaction energies (using HF/aQZ, MP2/CBS(aTZ,aQZ) extrapolation, and /aTZ components) and differences (kcal mol−1) with respect to Thanthiriwatte et al. (Ref. 36, original publication using /CBS(aDZ,aTZ) extrapolation); dimers of formamidine (FaNN) with formamide (FaON) and formic acid (FaOO) at various intermolecular distances (in Å).

Generic image for table
Table VI.

HSG-A benchmark interaction energies (using HF/aQZ, MP2/CBS(aTZ,aQZ) extrapolation, and /haTZ components) and differences (kcal mol−1) with respect to Faver et al. (Ref. 12 values, using /CBS(haDZ,haTZ) extrapolation).

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/content/aip/journal/jcp/135/19/10.1063/1.3659142
2011-11-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/19/10.1063/1.3659142
10.1063/1.3659142
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