Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives

Journal of Chemical Theory and Computation
Emmanouil Semidalas, Jan M L Martin

Abstract

A hierarchy of wavefunction composite methods (cWFT), based on G4-type cWFT methods available for elements H through Rn, was recently reported by the present authors [ J. Chem. Theor. Comput. 2020, 16, 4238]. We extend this hierarchy by considering the inner-shell correlation energy in the second-order Møller-Plesset correction and replacing the Weigend-Ahlrichs def2-mZVPP(D) basis sets used with complete basis set extrapolation from augmented correlation-consistent core-valence triple-ζ, aug-cc-pwCVTZ(-PP), and quadruple-ζ, aug-cc-pwCVQZ(-PP), basis sets, thus creating cc-G4-type methods. For the large and chemically diverse GMTKN55 benchmark suite, they represent a substantial further improvement and bring WTMAD2 (weighted mean absolute deviation) down below 1 kcal/mol. Intriguingly, the lion's share of the improvement comes from better capture of valence correlation; the inclusion of core-valence correlation is almost an order of magnitude less important. These robust correlation-consistent cWFT methods approach the CCSD(T) complete basis limit with just one or a few fitted parameters. Particularly, the DLPNO variants such as cc-G4-T-DLPNO are applicable to fairly large molecules at a modest computational cost, as is (for a ...Continue Reading

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Citations

May 20, 2021·The Journal of Physical Chemistry. a·Golokesh SantraJan M L Martin
May 22, 2021·The Journal of Physical Chemistry. a·Golokesh SantraJan M L Martin
Aug 6, 2021·Journal of Chemical Theory and Computation·Peter Kraus
Sep 23, 2021·The Journal of Physical Chemistry Letters·Golokesh SantraJan M L Martin

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Software Mentioned

Fortran
Gaussian
RI
WTMAD2
ORCA
G4
CHEM
ChemFarm
BOBYQA
ccCA

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