GW100: A Slater-Type Orbital Perspective.

Journal of Chemical Theory and Computation
Arno Förster, Lucas Visscher

Abstract

We calculate complete basis set (CBS) limit-extrapolated ionization potentials (IPs) and electron affinities (EA) with Slater-type basis sets for the molecules in the GW100 database. To this end, we present two new Slater-type orbital (STO) basis sets of triple-(TZ) and quadruple-ζ (QZ) quality, whose polarization is adequate for correlated-electron methods and which contain extra diffuse functions to be able to correctly calculate EAs of molecules with a positive lowest unoccupied molecular orbital (LUMO). We demonstrate that going from TZ to QZ quality consistently reduces the basis set error of our computed IPs and EAs, and we conclude that a good estimate of these quantities at the CBS limit can be obtained by extrapolation. With mean absolute deviations (MAD) from 70 to 85 meV, our CBS limit-extrapolated IP are in good agreement with results from FHI-AIMS, TURBOMOLE, VASP, and WEST, while they differ by more than 130 meV on average from nanoGW. With a MAD of 160 meV, our EA are also in good agreement with the WEST code. Especially for systems with positive LUMOs, the agreement is excellent. With respect to other codes, the STO-type basis sets generally underestimate EAs of small molecules with strongly bound LUMOs. With 62...Continue Reading

References

Oct 15, 1986·Physical Review. B, Condensed Matter·M S Hybertsen, S G Louie
Feb 15, 1996·Physical Review. B, Condensed Matter·A SeidlM Levy
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
May 22, 2003·Journal of Computational Chemistry·E Van Lenthe, E J Baerends
Apr 7, 2004·Journal of Computational Chemistry·Delano P ChongEvert Jan Baerends
Jul 13, 2006·The Journal of Physical Chemistry. a·David J Tozer, Frank De Proft
Jul 25, 2015·Journal of Chemical Theory and Computation·Denis JacqueminXavier Blase
Nov 18, 2015·Journal of Chemical Theory and Computation·Marco Govoni, Giulia Galli
Mar 11, 2014·Journal of Chemical Theory and Computation·Paul BoulangerXavier Blase
Jun 10, 2014·Journal of Chemical Theory and Computation·Merzuk KaltakGeorg Kresse
Jan 8, 2013·Journal of Chemical Theory and Computation·M J van SettenF Evers
Jan 8, 2013·Journal of Chemical Theory and Computation·Fabien Bruneval, Miguel A L Marques
Dec 9, 2015·Journal of Chemical Theory and Computation·Michiel J van SettenPatrick Rinke
Jan 6, 2016·Journal of Chemical Theory and Computation·Joseph W KnightNoa Marom
Jun 28, 2016·Journal of Chemical Theory and Computation·Jan WilhelmJürg Hutter
Sep 16, 2016·Journal of Chemical Theory and Computation·Fabio CarusoPatrick Rinke
Dec 25, 2016·The Journal of Chemical Physics·Fabien Bruneval
Jan 18, 2017·Journal of Chemical Theory and Computation·Emanuele MaggioGeorg Kresse
Dec 28, 2017·The Journal of Physical Chemistry Letters·Jan WilhelmCarlo A Pignedoli
Feb 6, 2018·Journal of Chemical Theory and Computation·Marco Govoni, Giulia Galli
Jul 22, 2018·Journal of Chemical Theory and Computation·Malte F Lange, Timothy C Berkelbach
Jul 30, 2019·Frontiers in Chemistry·Dorothea GolzePatrick Rinke
Aug 20, 2019·Journal of Chemical Theory and Computation·Weiwei Gao, James R Chelikowsky
Jan 1, 2020·Journal of Chemical Theory and Computation·Pierre-François LoosJulien Toulouse
Jan 14, 2020·Journal of Chemical Theory and Computation·Arno FörsterLucas Visscher
Feb 20, 2020·Scientific Data·Annika StukeHarald Oberhofer
Apr 10, 2020·The Journal of Chemical Physics·Stefan RiemelmoserGeorg Kresse
May 18, 2020·The Journal of Chemical Physics·Sree Ganesh BalasubramaniJason M Yu
Aug 14, 2020·Journal of Chemical Theory and Computation·Peter Kraus
Nov 12, 2020·Journal of Chemical Theory and Computation·Arno Förster, Lucas Visscher
Feb 24, 2021·Journal of Chemical Theory and Computation·Jan WilhelmDorothea Golze
Mar 10, 2021·The Journal of Chemical Physics·Meisam Rezaei, Serdar Öğüt
Apr 3, 2021·Journal of Chemical Theory and Computation·Ivan Duchemin, Xavier Blase

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Citations

Nov 23, 2021·Journal of Chemical Theory and Computation·Mauricio Rodríguez-MayorgaMario Piris
Dec 9, 2021·Physical Chemistry Chemical Physics : PCCP·Jelena BelićLucas Visscher

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