Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

DelloStritto, Mark; Xu, Jianhang; Wu, Xifan; Klein, Michael L.

doi:10.1039/c9cp06821j

Aqueous solvation of the chloride ion revisited with density functional theory: impact of correlation and exchange approximations

Journal Article · Tue Feb 04 00:00:00 EST 2020 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp06821j· OSTI ID:1803783

^[1]; Xu, Jianhang ^[2]; Wu, Xifan ^[2]; Klein, Michael L. ^[3]

Temple Univ., Philadelphia, PA (United States). Inst. for Computational Molecular Science; OSTI
Temple Univ., Philadelphia, PA (United States). Dept. of Physics
Temple Univ., Philadelphia, PA (United States). Inst. for Computational Molecular Science

The specificity of aqueous halide solvation is fundamental to a wide range of bulk and interfacial phenomena spanning from biology to materials science. Halide polarizability is thought to drive the ion specificity, and if so, it is essential to have an accurate description of the electronic properties of halide ions in water. To this end, the solvation of the chloride anion, Cl^- has been reinvestigated with state-of-the-art density functional theory. Specifically, the PBE-D3, PBE0-D3, and SCAN functionals have been employed to probe the impact of correlation and exchange approximations. Anticipating the findings, adding exact exchange improves the electronic structure, but simultaneously significantly reduces the Cl^- polarizability, resulting in an over-structured Cl–O radial distribution function (RDF) and longer water H-bond lifetimes to Cl^-. SCAN does not yield as much improvement in the energetics of Cl^- relative to bulk water, but does result in a smaller reduction of the polarizability and thus a less structured Cl–O RDF, which agrees better with experiment. Special consideration is therefore warranted in assessing the impact of exchange on the energy, charge density, and the charge density response when designing and testing hybrid functionals for aqueous halide solvation.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0019394

OSTI ID:: 1803783

Alternate ID(s):: OSTI ID: 1597128

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 19 Vol. 22; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (87)

“Water-in-Salt” Electrolyte Makes Aqueous Sodium-Ion Battery Safe, Green, and Long-Lasting Suo, Liumin; Borodin, Oleg; Wang, Yuesheng Advanced Energy Materials, Vol. 7, Issue 21 https://doi.org/10.1002/aenm.201701189	journal	July 2017
Water-Splitting Chemistry of Photosystem II McEvoy, James P.; Brudvig, Gary W. ChemInform, Vol. 38, Issue 2 https://doi.org/10.1002/chin.200702228	journal	January 2007
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Bonded-atom fragments for describing molecular charge densities Hirshfeld, F. L. Theoretica Chimica Acta, Vol. 44, Issue 2 https://doi.org/10.1007/BF00549096	journal	January 1977
Zur Lehre von der Wirkung der Salze: Zweite Mittheilung Hofmeister, Franz Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 24, Issue 4-5 https://doi.org/10.1007/BF01918191	journal	February 1888
Zur Lehre von der Wirkung der Salze: Dritte Mittheilung Hofmeister, Franz Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 25, Issue 1 https://doi.org/10.1007/bf01838161	journal	August 1888
Zur Lehre von der Wirkung der Salze: Vierte Mittheilung. Ueber die diuretische Wirkung der Salze Limbeck, R. Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 25, Issue 1 https://doi.org/10.1007/bf01838164	journal	August 1888
Zur Lehre von der Wirkung der Salze: 7. Mittheilung: Die Allgemeinwirkung der Salze Münzer, Egmont Archiv für Experimentelle Pathologie und Pharmakologie, Vol. 41, Issue 1 https://doi.org/10.1007/bf01937374	journal	March 1898
The influence of the alkaline earth cations, magnesium, calcium, and barium on the dissolution kinetics of quartz Dove, Patricia M.; Nix, Christopher J. Geochimica et Cosmochimica Acta, Vol. 61, Issue 16 https://doi.org/10.1016/S0016-7037(97)00217-2	journal	August 1997
The dissolution kinetics of quartz in aqueous mixed cation solutions Dove, Patricia M. Geochimica et Cosmochimica Acta, Vol. 63, Issue 22 https://doi.org/10.1016/S0016-7037(99)00218-5	journal	November 1999
Ion solvation and water structure in potassium halide aqueous solutions Soper, Alan K.; Weckström, Kristian Biophysical Chemistry, Vol. 124, Issue 3 https://doi.org/10.1016/j.bpc.2006.04.009	journal	December 2006
Ion-specific effects on the kinetics of mineral dissolution Ruiz-Agudo, Encarnación; Urosevic, Maja; Putnis, Christine V. Chemical Geology, Vol. 281, Issue 3-4 https://doi.org/10.1016/j.chemgeo.2011.01.003	journal	February 2011
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Ions at the air/water interface Manciu, Marian; Ruckenstein, Eli Journal of Colloid and Interface Science, Vol. 304, Issue 2 https://doi.org/10.1016/j.jcis.2006.09.034	journal	December 2006
Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00271	journal	July 2016
Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals Yao, Yi; Kanai, Yosuke Journal of Chemical Theory and Computation, Vol. 14, Issue 2 https://doi.org/10.1021/acs.jctc.7b00846	journal	January 2018
Nature of Halide–Water Interactions: Insights from Many-Body Representations and Density Functional Theory Bizzarro, Brandon B.; Egan, Colin K.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 15, Issue 5 https://doi.org/10.1021/acs.jctc.9b00064	journal	March 2019
Cobalt Intercalated Layered NiFe Double Hydroxides for the Oxygen Evolution Reaction Thenuwara, Akila C.; Attanayake, Nuwan H.; Yu, Jie The Journal of Physical Chemistry B, Vol. 122, Issue 2 https://doi.org/10.1021/acs.jpcb.7b06935	journal	October 2017
Effect of Halide Anions on the Structure and Dynamics of Water Next to an Alumina (0001) Surface Tuladhar, Aashish; Piontek, Stefan M.; Frazer, Laszlo The Journal of Physical Chemistry C, Vol. 122, Issue 24 https://doi.org/10.1021/acs.jpcc.8b03004	journal	May 2018
Local and Global Effects of Dissolved Sodium Chloride on the Structure of Water Gaiduk, Alex P.; Galli, Giulia The Journal of Physical Chemistry Letters, Vol. 8, Issue 7 https://doi.org/10.1021/acs.jpclett.7b00239	journal	March 2017
Effect of Functional and Electron Correlation on the Structure and Spectroscopy of the Al ₂ O ₃ (001)–H ₂ O Interface DelloStritto, Mark J.; Piontek, Stefan M.; Klein, Michael L. The Journal of Physical Chemistry Letters, Vol. 10, Issue 9 https://doi.org/10.1021/acs.jpclett.9b00016	journal	April 2019
Water-Splitting Chemistry of Photosystem II McEvoy, James P.; Brudvig, Gary W. Chemical Reviews, Vol. 106, Issue 11 https://doi.org/10.1021/cr0204294	journal	November 2006
Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces Chang, Tsun-Mei; Dang, Liem X. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403640	journal	April 2006
Hofmeister Phenomena: An Update on Ion Specificity in Biology Lo Nostro, Pierandrea; Ninham, Barry W. Chemical Reviews, Vol. 112, Issue 4 https://doi.org/10.1021/cr200271j	journal	January 2012
Effect of Ions on the Structure of Water: Structure Making and Breaking Marcus, Yizhak Chemical Reviews, Vol. 109, Issue 3 https://doi.org/10.1021/cr8003828	journal	March 2009
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct1002225	journal	July 2010
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
THE EFFECT OF DISSOLVED ALKALI HALIDES ON THE RAMAN SPECTRUM OF WATER ¹ Schultz, J. W.; Hornig, D. F. The Journal of Physical Chemistry, Vol. 65, Issue 12 https://doi.org/10.1021/j100829a005	journal	December 1961
Ion Solvation Thermodynamics from Simulation with a Polarizable Force Field Grossfield, Alan; Ren, Pengyu; Ponder, Jay W. Journal of the American Chemical Society, Vol. 125, Issue 50 https://doi.org/10.1021/ja037005r	journal	December 2003
Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined Ab Initio and Molecular Dynamics Calculations Winter, Bernd; Weber, Ramona; Hertel, Ingolf V. Journal of the American Chemical Society, Vol. 127, Issue 19 https://doi.org/10.1021/ja042908l	journal	May 2005
Inside versus Outside: Ion Redistribution in Nitric Acid Reacted Sea Spray Aerosol Particles as Determined by Single Particle Analysis Ault, Andrew P.; Guasco, Timothy L.; Ryder, Olivia S. Journal of the American Chemical Society, Vol. 135, Issue 39 https://doi.org/10.1021/ja407117x	journal	September 2013
Photoelectron Spectra of Aqueous Solutions from First Principles Gaiduk, Alex P.; Govoni, Marco; Seidel, Robert Journal of the American Chemical Society, Vol. 138, Issue 22 https://doi.org/10.1021/jacs.6b00225	journal	May 2016
Ions at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. The Journal of Physical Chemistry B, Vol. 106, Issue 25 https://doi.org/10.1021/jp020242g	journal	June 2002
Full Valence Band Photoemission from Liquid Water Using EUV Synchrotron Radiation Winter, B.; Weber, R.; Widdra, W. The Journal of Physical Chemistry A, Vol. 108, Issue 14 https://doi.org/10.1021/jp030263q	journal	April 2004
X-ray Absorption Spectroscopy Study of the Hydrogen Bond Network in the Bulk Water of Aqueous Solutions Näslund, Lars-Åke; Edwards, David C.; Wernet, Philippe The Journal of Physical Chemistry A, Vol. 109, Issue 27 https://doi.org/10.1021/jp050413s	journal	July 2005
Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field Lamoureux, Guillaume; Roux, Benoît The Journal of Physical Chemistry B, Vol. 110, Issue 7 https://doi.org/10.1021/jp056043p	journal	February 2006
Hydration of Sodium, Potassium, and Chloride Ions in Solution and the Concept of Structure Maker/Breaker Mancinelli, R.; Botti, A.; Bruni, F. The Journal of Physical Chemistry B, Vol. 111, Issue 48 https://doi.org/10.1021/jp075913v	journal	December 2007
Estimating Chloride Polarizability in a Water Solution Masia, Marco The Journal of Physical Chemistry A, Vol. 117, Issue 15 https://doi.org/10.1021/jp400304g	journal	April 2013
Saturation Behavior in X-ray Raman Scattering Spectra of Aqueous LiCl Juurinen, Iina; Pylkkänen, Tuomas; Ruotsalainen, Kari O. The Journal of Physical Chemistry B, Vol. 117, Issue 51 https://doi.org/10.1021/jp409528r	journal	December 2013
Quantitative Description of Hydrogen Bonding in Chloride−Water Clusters Xantheas, Sotiris S. The Journal of Physical Chemistry, Vol. 100, Issue 23 https://doi.org/10.1021/jp960779s	journal	January 1996
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals Horn, Paul R.; Mao, Yuezhi; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 18, Issue 33 https://doi.org/10.1039/C6CP03784D	journal	January 2016
Linking hygroscopicity and the surface microstructure of model inorganic salts, simple and complex carbohydrates, and authentic sea spray aerosol particles Estillore, Armando D.; Morris, Holly S.; Or, Victor W. Physical Chemistry Chemical Physics, Vol. 19, Issue 31 https://doi.org/10.1039/C7CP04051B	journal	January 2017
Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects Schienbein, Philipp; Marx, Dominik Physical Chemistry Chemical Physics https://doi.org/10.1039/C9CP05610F	journal	January 2020
Perturbation of water structure due to monovalent ions in solution Mancinelli, R.; Botti, A.; Bruni, F. Physical Chemistry Chemical Physics, Vol. 9, Issue 23 https://doi.org/10.1039/b701855j	journal	January 2007
Density functional theory based molecular-dynamics study of aqueous chloride solvation Heuft, J. M.; Meijer, E. J. The Journal of Chemical Physics, Vol. 119, Issue 22 https://doi.org/10.1063/1.1624362	journal	December 2003
Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes Ramı́rez, Rafael; López-Ciudad, Telesforo; Kumar P., Padma The Journal of Chemical Physics, Vol. 121, Issue 9 https://doi.org/10.1063/1.1774986	journal	September 2004
Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick; Van Alsenoy, Christian; Ayers, Paul W. The Journal of Chemical Physics, Vol. 126, Issue 14 https://doi.org/10.1063/1.2715563	journal	April 2007
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu Grimme, Stefan; Antony, Jens; Ehrlich, Stephan The Journal of Chemical Physics, Vol. 132, Issue 15 https://doi.org/10.1063/1.3382344	journal	April 2010
Many‐body effects in molecular dynamics simulations of Na ⁺ (H ₂ O) _n and Cl ⁻ (H ₂ O) _n clusters Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 95, Issue 3 https://doi.org/10.1063/1.460992	journal	August 1991
Energy‐structure relationships for microscopic solvation of anions in water clusters Combariza, Jaime E.; Kestner, Neil R.; Jortner, Joshua The Journal of Chemical Physics, Vol. 100, Issue 4 https://doi.org/10.1063/1.467231	journal	February 1994
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Communication: Electronic structure of the solvated chloride anion from first principles molecular dynamics Zhang, Cui; Pham, Tuan Anh; Gygi, François The Journal of Chemical Physics, Vol. 138, Issue 18 https://doi.org/10.1063/1.4804621	journal	May 2013
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters Hui, Kerwin; Chai, Jeng-Da The Journal of Chemical Physics, Vol. 144, Issue 4 https://doi.org/10.1063/1.4940734	journal	January 2016
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water Wiktor, Julia; Ambrosio, Francesco; Pasquarello, Alfredo The Journal of Chemical Physics, Vol. 147, Issue 21 https://doi.org/10.1063/1.5006146	journal	December 2017
Bringing the ocean into the laboratory to probe the chemical complexity of sea spray aerosol Prather, K. A.; Bertram, T. H.; Grassian, V. H. Proceedings of the National Academy of Sciences, Vol. 110, Issue 19 https://doi.org/10.1073/pnas.1300262110	journal	April 2013
Sea spray aerosol as a unique source of ice nucleating particles DeMott, Paul J.; Hill, Thomas C. J.; McCluskey, Christina S. Proceedings of the National Academy of Sciences, Vol. 113, Issue 21 https://doi.org/10.1073/pnas.1514034112	journal	December 2015
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. Proceedings of the National Academy of Sciences, Vol. 114, Issue 41 https://doi.org/10.1073/pnas.1712499114	journal	September 2017
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities Sałek ¶, Paweł; Helgaker *, Trygve; Vahtras, Olav Molecular Physics, Vol. 103, Issue 2-3 https://doi.org/10.1080/00268970412331319254	journal	January 2005
A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory Bankura, Arindam; Santra, Biswajit; DiStasio, Robert A. Molecular Physics, Vol. 113, Issue 17-18 https://doi.org/10.1080/00268976.2015.1059959	journal	July 2015
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Nuclear Quantum Effects in Water Morrone, Joseph A.; Car, Roberto Physical Review Letters, Vol. 101, Issue 1 https://doi.org/10.1103/PhysRevLett.101.017801	journal	July 2008
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Norm-Conserving Pseudopotentials Hamann, D. R.; Schlüter, M.; Chiang, C. Physical Review Letters, Vol. 43, Issue 20 https://doi.org/10.1103/PhysRevLett.43.1494	journal	November 1979
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Specific Ion Adsorption at Hydrophobic Solid Surfaces Horinek, Dominik; Netz, Roland R. Physical Review Letters, Vol. 99, Issue 22 https://doi.org/10.1103/PhysRevLett.99.226104	journal	November 2007
On the use of windows for harmonic analysis with the discrete Fourier transform Harris, F. J. Proceedings of the IEEE, Vol. 66, Issue 1 https://doi.org/10.1109/PROC.1978.10837	journal	January 1978
Electrolytes induce long-range orientational order and free energy changes in the H-bond network of bulk water Chen, Yixing; Okur, Halil I.; Gomopoulos, Nikolaos Science Advances, Vol. 2, Issue 4 https://doi.org/10.1126/sciadv.1501891	journal	April 2016
Negligible Effect of Ions on the Hydrogen-Bond Structure in Liquid Water Omta, A. W. Science, Vol. 301, Issue 5631 https://doi.org/10.1126/science.1084801	journal	July 2003
Ions and RNA Folding Draper, David E.; Grilley, Dan; Soto, Ana Maria Annual Review of Biophysics and Biomolecular Structure, Vol. 34, Issue 1 https://doi.org/10.1146/annurev.biophys.34.040204.144511	journal	June 2005
RNA Folding: Thermodynamic and Molecular Descriptions of the Roles of Ions Draper, David E. Biophysical Journal, Vol. 95, Issue 12 https://doi.org/10.1529/biophysj.108.131813	journal	December 2008
Nuclear quantum effects in water Morrone, Joseph A.; Car, Roberto arXiv https://doi.org/10.48550/arxiv.0803.3635	text	January 2008
A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory Bankura, Arindam; Santra, Biswajit; DiStasio, Robert A. arXiv https://doi.org/10.48550/arxiv.1503.07492	text	January 2015
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. arXiv https://doi.org/10.48550/arxiv.1504.03028	preprint	January 2015
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters Hui, Kerwin; Chai, Jeng-Da arXiv https://doi.org/10.48550/arxiv.1510.00381	text	January 2015
Ab initio theory and modeling of water Chen, Mohan; Ko, Hsin-Yu; Remsing, Richard C. arXiv https://doi.org/10.48550/arxiv.1709.10493	text	January 2017
Separable Dual Space Gaussian Pseudo-potentials Goedecker, S.; Teter, M.; Hutter, J. arXiv https://doi.org/10.48550/arxiv.mtrl-th/9512004	text	January 1995
Liquid water through density-functional molecular dynamics: plane-wave vs atomic-orbital basis sets Miceli, Giacomo; Hutter, Jürg; Pasquarello, Alfredo American Chemical Society (ACS) https://doi.org/10.5167/uzh-128623	text	January 2016
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases J., VandeVondele,; J., Hutter, American Institute of Physics https://doi.org/10.5167/uzh-3160	text	January 2007
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, J.; Krack, M.; Mohamed, F. Elsevier https://doi.org/10.5167/uzh-3175	text	January 2005
Auxiliary density matrix methods for Hartree-Fock exchange calculations Guidon, M.; Hutter, J.; VandeVondele, J. American Chemical Society https://doi.org/10.5167/uzh-36024	text	January 2010

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