Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
Rogelio J Gómez-PiñeiroMaylis Orio

Abstract

The reliable prediction of Cu(II) hyperfine coupling constants remains a challenge for quantum chemistry. Until recently only density functional theory (DFT) could target this property for systems of realistic size. However, wave function based methods become increasingly applicable. In the present work, we define a large set of Cu(II) complexes with experimentally known hyperfine coupling constants and use it to investigate the performance of modern quantum chemical methods for the prediction of this challenging spectroscopic parameter. DFT methods are evaluated against orbital-optimized second-order Møller-Plesset (OO-MP2) theory and coupled cluster calculations including singles and doubles excitations, driven by the domain-based local pair natural orbital approach (DLPNO-CCSD). Special attention is paid to the definition of a basis set that converges adequately toward the basis set limit for the given property for all methods considered in this study, and a specifically optimized basis set is proposed for this purpose. The results suggest that wave function based methods can supplant but do not outcompete DFT for the calculation of Cu(II) hyperfine coupling constants. Mainstream hybrid functionals such as B3PW91 remain on a...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jun 1, 1989·Physical Review A: General Physics·G Jansen, B A Hess
Jun 15, 1986·Physical Review. B, Condensed Matter·J P Perdew
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Nov 7, 1996·Chemical Reviews·Edward I. SolomonTimothy E. Machonkin
Jan 28, 2006·The Journal of Chemical Physics·Stefan Grimme
Apr 25, 2006·Physical Chemistry Chemical Physics : PCCP·Florian Weigend
Jun 27, 2007·The Journal of Physical Chemistry. B·Christian RemenyiMartin Kaupp
Sep 17, 2009·Physical Chemistry Chemical Physics : PCCP·William M Ames, Sarah C Larsen
Dec 17, 2009·The Journal of Physical Chemistry. a·William M Ames, Sarah C Larsen
Oct 12, 2010·The Journal of Physical Chemistry. a·Simone Kossmann, Frank Neese
Jun 18, 2011·Chemical Reviews·Takahito Nakajima, Kimihiko Hirao
Jul 13, 2012·Physical Chemistry Chemical Physics : PCCP·Erik D HedegårdStephan P A Sauer
Jan 25, 2013·The Journal of Chemical Physics·Christoph Riplinger, Frank Neese
Sep 4, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Emma CarterBenjamin D Ward
Mar 5, 2014·Chemical Reviews·Edward I SolomonLi Tian
Aug 26, 2014·Journal of the American Chemical Society·Hannah S ShafaatNicholas Cox
Oct 21, 2014·Nature Communications·Katharina BaderJoris van Slageren
Aug 1, 2015·Physical Review Letters·Jianwei SunJohn P Perdew
Dec 13, 2011·Journal of Chemical Theory and Computation·Erik Donovan HedegårdStephan P A Sauer
Sep 8, 2009·Journal of Chemical Theory and Computation·Dimitrios A Pantazis, Frank Neese
Jun 1, 2008·Journal of Chemical Theory and Computation·Dimitrios A PantazisFrank Neese
Feb 4, 2016·Journal of Chemical Theory and Computation·Daniel AravenaDimitrios A Pantazis
Aug 2, 2016·Journal of Chemical Theory and Computation·Toru Shiozaki, Takeshi Yanai
Dec 23, 2016·Journal of Chemical Theory and Computation·Georgi L StoychevFrank Neese
Jul 25, 2018·The Journal of Chemical Physics·Masaaki Saitow, Frank Neese
Jun 3, 2020·Journal of Computational Chemistry·Julian D RolfesDimitrios A Pantazis
Jun 15, 2020·The Journal of Chemical Physics·Frank NeeseChristoph Riplinger

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Citations

Apr 23, 2021·Chemical Communications : Chem Comm·Maylis Orio, Dimitrios A Pantazis
May 4, 2021·Inorganic Chemistry·Christine E SchulzFrank Neese

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Software Mentioned

B2PLYP
ORCA
SpecialGridIntAcc
B3LYP
Junc
B3PW91
CAM
DLPNO
CCSD

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