On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions
Abstract
In this work, we investigate how geometric changes influence the static dipole polarizability ($$α$$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$$ζ$$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $$C_6$$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H2O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $$α$$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($$α$$iso) and nearly 50% to the anisotropic ($$α$$aniso) polarizability values. In doing so, we find that $$α$$iso = 9.8307 bohr3, which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.
- Authors:
-
[1];
[1]
- Cornell Univ., Ithaca, NY (United States). Baker Lab., Dept. of Chemistry and Chemical Biology
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1543885
- Grant/Contract Number:
- AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 149; Journal Issue: 20; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics
Citation Formats
Lao, Ka Un, Jia, Junteng, Maitra, Rahul, and DiStasio, Robert A. On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions. United States: N. p., 2018.
Web. doi:10.1063/1.5051458.
Lao, Ka Un, Jia, Junteng, Maitra, Rahul, & DiStasio, Robert A. On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions. United States. https://doi.org/10.1063/1.5051458
Lao, Ka Un, Jia, Junteng, Maitra, Rahul, and DiStasio, Robert A. Mon .
"On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions". United States. https://doi.org/10.1063/1.5051458. https://www.osti.gov/servlets/purl/1543885.
@article{osti_1543885,
title = {On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions},
author = {Lao, Ka Un and Jia, Junteng and Maitra, Rahul and DiStasio, Robert A.},
abstractNote = {In this work, we investigate how geometric changes influence the static dipole polarizability ($α$) of a water molecule by explicitly computing the corresponding dipole polarizability surface (DPS) across 3125 total (1625 symmetry-unique) geometries using linear response coupled cluster theory including single, double, and triple excitations (LR-CCSDT) and the doubly augmented triple-$ζ$ basis set (d-aug-cc-pVTZ). Analytical formulae based on power series expansions of this $ab initio$ surface are generated using linear least-squares analysis and provide highly accurate estimates of this quantity as a function of molecular geometry (i.e., bond and angle variations) in a computationally tractable manner. An additional database, which consists of 25 representative molecular geometries and incorporates a more thorough treatment of both basis sets and core electron effects, is provided as a current benchmark for this quantity and the corresponding leading-order $C_6$ dispersion coefficient. This database has been utilized to assess the importance of these effects as well as the relative accuracy that can be obtained using several quantum chemical methods and a library of density functional approximations. In addition to high-level electron correlation methods (like CCSD) and our analytical least-squares formulae, we find that the SCAN0, PBE0, MN15, and B97-2 hybrid functionals yield the most accurate descriptions of the molecular polarizability tensor in H2O. Using first-order perturbation theory, we compute the zero-point vibrational correction to $α$ at the CCSDT/d-aug-cc-pVTZ level and find that this correction contributes approximately 3% to the isotropic ($α$iso) and nearly 50% to the anisotropic ($α$aniso) polarizability values. In doing so, we find that $α$iso = 9.8307 bohr3, which is in excellent agreement with the experimental value of 9.83 ± 0.02 bohr3 provided by Russell and Spackman. The DPS reported herein provides a benchmark-quality quantum mechanical estimate of this fundamental quantity of interest and should find extensive use in the development (and assessment) of next-generation force fields and machine-learning based approaches for modeling water in complex condensed-phase environments.},
doi = {10.1063/1.5051458},
journal = {Journal of Chemical Physics},
number = 20,
volume = 149,
place = {United States},
year = {Mon Nov 26 00:00:00 EST 2018},
month = {Mon Nov 26 00:00:00 EST 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 9 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients
journal, January 2007
- Wheatley, Richard J.
- Journal of Computational Chemistry, Vol. 29, Issue 3
The vibrational proton potential in bulk liquid water and ice
journal, April 2008
- Burnham, C. J.; Anick, D. J.; Mankoo, P. K.
- The Journal of Chemical Physics, Vol. 128, Issue 15
Predictions of the Properties of Water from First Principles
journal, March 2007
- Bukowski, R.; Szalewicz, K.; Groenenboom, G. C.
- Science, Vol. 315, Issue 5816
Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes
journal, January 2008
- Min, Seung Kyu; Lee, Eun Cheol; Lee, Han Myoung
- Journal of Computational Chemistry, Vol. 29, Issue 8
On equilibrium structures of the water molecule
journal, June 2005
- Császár, Attila G.; Czakó, Gábor; Furtenbacher, Tibor
- The Journal of Chemical Physics, Vol. 122, Issue 21
On the representation of many-body interactions in water
journal, September 2015
- Medders, Gregory R.; Götz, Andreas W.; Morales, Miguel A.
- The Journal of Chemical Physics, Vol. 143, Issue 10
Refractive Indices of Water Vapor and Carbon Dioxide at Low Pressure
journal, January 1949
- Newbound, Kenneth B.
- Journal of the Optical Society of America, Vol. 39, Issue 10
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980
- Vosko, S. H.; Wilk, L.; Nusair, M.
- Canadian Journal of Physics, Vol. 58, Issue 8
A systematic and feasible method for computing nuclear contributions to electrical properties of polyatomic molecules
journal, August 1997
- Luis, Josep M.; Duran, Miquel; Andrés, José L.
- The Journal of Chemical Physics, Vol. 107, Issue 5
Polarisabilities and dispersion coefficients from the weighted exchange-hole model
journal, April 2013
- Heßelmann, A.
- Molecular Physics, Vol. 111, Issue 9-11
High accuracy benchmark calculations on the benzene dimer potential energy surface
journal, October 2007
- Janowski, Tomasz; Pulay, Peter
- Chemical Physics Letters, Vol. 447, Issue 1-3
Cauchy moments and dispersion coefficients using coupled cluster linear response theory
journal, December 1997
- Hättig, Christof; Christiansen, Ove; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 107, Issue 24
Integral-direct coupled cluster calculations of frequency-dependent polarizabilities, transition probabilities and excited-state properties
journal, February 1998
- Christiansen, Ove; Halkier, Asger; Koch, Henrik
- The Journal of Chemical Physics, Vol. 108, Issue 7
Ab initio dynamic multipole polarizabilities and hyperpolarizabilities of H2O and the long-range interaction coefficients for its dimer
journal, January 1998
- Spelsberg, Dirk; Meyer, Wilfried
- The Journal of Chemical Physics, Vol. 108, Issue 4
Ab Initio Water Pair Potential with Flexible Monomers
journal, March 2015
- Jankowski, Piotr; Murdachaew, Garold; Bukowski, Robert
- The Journal of Physical Chemistry A, Vol. 119, Issue 12
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
journal, November 2001
- Wilson, Philip J.; Bradley, Thomas J.; Tozer, David J.
- The Journal of Chemical Physics, Vol. 115, Issue 20
Vibrational effects on electric and magnetic susceptibilities: application to the properties of the water molecule
journal, January 2000
- Ruud, Kenneth; Jonsson, Dan; Taylor, Peter R.
- Physical Chemistry Chemical Physics, Vol. 2, Issue 10
PNO-CI and PNO-CEPA studies of electron correlation effects: V. Static dipole polarizabilities of small molecules
journal, March 1976
- Werner, Hans-Joachim; Meyer, Wilfried
- Molecular Physics, Vol. 31, Issue 3
Calculations of Molecular Properties in Hybrid Coupled-Cluster and Molecular Mechanics Approach
journal, June 2007
- Hammond, J. R.; Valiev, M.; deJong, W. A.
- The Journal of Physical Chemistry A, Vol. 111, Issue 25
The H 2 O-H 2 O dispersion energy constant and the dispersion of the specific refractivity of dilute water vapour
journal, July 1975
- Zeiss, G. D.; Meath, William J.
- Molecular Physics, Vol. 30, Issue 1
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
journal, January 2013
- Sun, Jianwei; Haunschild, Robin; Xiao, Bing
- The Journal of Chemical Physics, Vol. 138, Issue 4
Dipole and quadrupole polarizabilities of the water molecule as a function of geometry: FULL PAPER
journal, June 2016
- Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.
- Journal of Computational Chemistry, Vol. 37, Issue 23
On the Refraction and Dispersion of the Halogens, Halogen Acids, Ozone, Steam, Oxides of Nitrogen and Ammonia
journal, January 1914
- Cuthbertson, C.; Cuthbertson, M.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 213, Issue 497-508
Modelling Water: A Lifetime Enigma
journal, March 2015
- Ouyang, John F.; Bettens, Ryan P. A.
- CHIMIA International Journal for Chemistry, Vol. 69, Issue 3
Experimental static dipole–dipole polarizabilities of molecules
journal, December 2013
- Hohm, U.
- Journal of Molecular Structure, Vol. 1054-1055
Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities
journal, August 2015
- Karne, Anagha S.; Vaval, Nayana; Pal, Sourav
- Chemical Physics Letters, Vol. 635
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014
- Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny
- Molecular Physics, Vol. 113, Issue 2
The calculation of frequency-dependent polarizabilities using current density functional theory
journal, October 1997
- Ioannou, Andrew G.; Colwell, Susan M.; Amos, Roger D.
- Chemical Physics Letters, Vol. 278, Issue 4-6
Calculation of frequency-dependent polarizabilities using general coupled-cluster models
journal, August 2006
- Kállay, Mihály; Gauss, Jürgen
- Journal of Molecular Structure: THEOCHEM, Vol. 768, Issue 1-3
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
journal, June 2018
- Bereau, Tristan; DiStasio, Robert A.; Tkatchenko, Alexandre
- The Journal of Chemical Physics, Vol. 148, Issue 24
On the connection between the supermolecular Møller-Plesset treatment of the interaction energy and the perturbation theory of intermolecular forces
journal, February 1988
- Chałasiński, G.; Szcześniak, M. M.
- Molecular Physics, Vol. 63, Issue 2
Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexes
journal, August 2002
- Bichoutskaia, Elena; Hodges, Matthew P.; Wheatley, Richard J.
- Journal of Computational Methods in Sciences and Engineering, Vol. 2, Issue 3-4
Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory
journal, October 2007
- Hammond, Jeff R.; Kowalski, Karol; deJong, Wibe A.
- The Journal of Chemical Physics, Vol. 127, Issue 14
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
journal, February 1994
- Woon, David E.; Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 100, Issue 4
MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
journal, January 2016
- Yu, Haoyu S.; He, Xiao; Li, Shaohong L.
- Chemical Science, Vol. 7, Issue 8
Theoretical study of molecular properties of low-lying electronic excited states of H 2 O and H 2 S
journal, October 2008
- Páleníková, Jana; Kraus, Michal; Neogrády, Pavel
- Molecular Physics, Vol. 106, Issue 20
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
journal, January 2008
- Chai, Jeng-Da; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 10, Issue 44
Frequency-dependent polarizabilities and first hyperpolarizabilities of CO and H2O from coupled cluster calculations
journal, May 1999
- Christiansen, Ove; Gauss, Jürgen; Stanton, John F.
- Chemical Physics Letters, Vol. 305, Issue 1-2
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank
journal, August 2011
- Elking, Dennis M.; Perera, Lalith; Duke, Robert
- Journal of Computational Chemistry, Vol. 32, Issue 15
Coupled-Cluster Based Linear Response Approach to Property Calculations: Dynamic Polarizability and Its Static Limit
journal, April 1995
- Datta, B.; Sen, P.; Mukherjee, D.
- The Journal of Physical Chemistry, Vol. 99, Issue 17
On decomposition of second‐order Mo/ller–Plesset supermolecular interaction energy and basis set effects
journal, April 1990
- Cybulski, S. M.; Chal/asiński, G.; Moszyński, R.
- The Journal of Chemical Physics, Vol. 92, Issue 7
Performance of W4 theory for spectroscopic constants and electrical properties of small molecules
journal, October 2010
- Karton, Amir; Martin, Jan M. L.
- The Journal of Chemical Physics, Vol. 133, Issue 14
Accurate prediction of static dipole polarizabilities with moderately sized basis sets
journal, November 1989
- Spackman, Mark A.
- The Journal of Physical Chemistry, Vol. 93, Issue 22
Automatic generation of force fields and property surfaces for use in variational vibrational calculations of anharmonic vibrational energies and zero-point vibrational averaged properties
journal, September 2006
- Kongsted, Jacob; Christiansen, Ove
- The Journal of Chemical Physics, Vol. 125, Issue 12
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water
journal, November 2016
- Jiang, Hao; Moultos, Othonas A.; Economou, Ioannis G.
- The Journal of Physical Chemistry B, Vol. 120, Issue 48
Computation of accurate electronic molecular polarizabilities
journal, October 1992
- Voisin, Christophe; Cartier, Alain; Rivail, Jean Louis
- The Journal of Physical Chemistry, Vol. 96, Issue 20
How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?
journal, October 2015
- Thakkar, Ajit J.; Wu, Taozhe
- The Journal of Chemical Physics, Vol. 143, Issue 14
A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies
journal, May 2011
- Hasegawa, Taisuke; Tanimura, Yoshitaka
- The Journal of Physical Chemistry B, Vol. 115, Issue 18
Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential ( TTM3-F , v. 3.0) to describe the vibrational spectra of water clusters and liquid water
journal, February 2008
- Fanourgakis, George S.; Xantheas, Sotiris S.
- The Journal of Chemical Physics, Vol. 128, Issue 7
How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
journal, January 2018
- Hait, Diptarka; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 20, Issue 30
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
journal, January 2005
- Sałek ¶, Paweł; Helgaker *, Trygve; Vahtras, Olav
- Molecular Physics, Vol. 103, Issue 2-3
Improved density functional theory results for frequency‐dependent polarizabilities, by the use of an exchange‐correlation potential with correct asymptotic behavior
journal, August 1996
- van Gisbergen, S. J. A.; Osinga, V. P.; Gritsenko, O. V.
- The Journal of Chemical Physics, Vol. 105, Issue 8
A precise solution of the rotation bending Schrödinger equation for a triatomic molecule with application to the water molecule
journal, January 1979
- Hoy, A. R.; Bunker, P. R.
- Journal of Molecular Spectroscopy, Vol. 74, Issue 1
Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations
journal, July 1999
- Luis, Josep M.; Duran, Miquel; Andrés, Jose L.
- The Journal of Chemical Physics, Vol. 111, Issue 3
The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study
journal, August 2017
- Sharipov, Alexander S.; Loukhovitski, Boris I.; Starik, Alexander M.
- Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 50, Issue 16
Vibrational Contributions to Molecular Dipole Polarizabilities
journal, January 1982
- Bishop, David M.; Cheung, Lap M.
- Journal of Physical and Chemical Reference Data, Vol. 11, Issue 1
Linear Response Properties of Liquid Water Calculated Using CC2 and CCSD within Different Molecular Mechanics Methods †
journal, October 2004
- Osted, Anders; Kongsted, Jacob; Mikkelsen, Kurt V.
- The Journal of Physical Chemistry A, Vol. 108, Issue 41
Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonic-generation hyperpolarizability of methane
journal, November 1997
- Bishop, David M.; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 107, Issue 20
Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V
journal, February 2015
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 142, Issue 7
Electrical polarization in diatomic molecules
journal, March 1988
- Dykstra, Clifford E.
- Journal of Chemical Education, Vol. 65, Issue 3
Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
journal, May 2015
- Lao, Ka Un; Schäffer, Rainer; Jansen, Georg
- Journal of Chemical Theory and Computation, Vol. 11, Issue 6
Intermolecular potential and second virial coefficient of the water-nitrogen complex
journal, March 2007
- Tulegenov, Akyl S.; Wheatley, Richard J.; Hodges, Matthew P.
- The Journal of Chemical Physics, Vol. 126, Issue 9
Vibrational averaging of electrical properties: Development of a routine theoretical method for polyatomic molecules
journal, April 1995
- Russell, Anthony J.; Spackman, Mark A.
- Molecular Physics, Vol. 84, Issue 6
Semilocal density functional obeying a strongly tightened bound for exchange
journal, January 2015
- Sun, Jianwei; Perdew, John P.; Ruzsinszky, Adrienn
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 3
Polarizable molecules in the vibrational spectroscopy of water
journal, August 2005
- Harder, E.; Eaves, J. D.; Tokmakoff, A.
- Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Hyperpolarizability of H2O revisited: accurate estimate of the basis set limit and the size of electron correlation effects
journal, June 1998
- Maroulis, George
- Chemical Physics Letters, Vol. 289, Issue 3-4
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties
journal, July 2014
- Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
journal, May 2007
- Andrade, Xavier; Botti, Silvana; Marques, Miguel A. L.
- The Journal of Chemical Physics, Vol. 126, Issue 18
Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- Physical Review Letters, Vol. 115, Issue 3
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
journal, October 2011
- Peverati, Roberto; Truhlar, Donald G.
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 21
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods
journal, December 2014
- Lao, Ka Un; Herbert, John M.
- The Journal of Physical Chemistry A, Vol. 119, Issue 2
Correlated van der Waals coefficients for dimers consisting of He, Ne, H 2 , and N 2
journal, May 1988
- Rijks, W.; Wormer, P. E. S.
- The Journal of Chemical Physics, Vol. 88, Issue 9
Density-Functional-Based Determination of Vibrational Polarizabilities in Molecules within the Double-Harmonic Approximation: Derivation and Application
journal, May 2005
- Pederson, Mark R.; Baruah, Tunna; Allen, Philip B.
- Journal of Chemical Theory and Computation, Vol. 1, Issue 4
Many‐body perturbation theory of frequency‐dependent polarizabilities and van der Waals coefficients: Application to H 2 O–H 2 O and Ar–NH 3
journal, October 1992
- Wormer, Paul E. S.; Hettema, Hinne
- The Journal of Chemical Physics, Vol. 97, Issue 8
Frequency‐dependent polarizabilities and first hyperpolarizabilities of H 2 O
journal, May 1993
- Luo, Yi; Ågren, Hans; Vahtras, Olav
- The Journal of Chemical Physics, Vol. 98, Issue 9
Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory
journal, January 2009
- Tkatchenko, Alexandre; DiStasio, Robert A.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 131, Issue 9
Nonlocal van der Waals density functional: The simpler the better
journal, December 2010
- Vydrov, Oleg A.; Van Voorhis, Troy
- The Journal of Chemical Physics, Vol. 133, Issue 24
Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol
journal, May 2014
- Egidi, Franco; Giovannini, Tommaso; Piccardo, Matteo
- Journal of Chemical Theory and Computation, Vol. 10, Issue 6
Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments
journal, February 1994
- Pluta, Tadeusz; Noga, Jozef; Bartlett, Rodney J.
- International Journal of Quantum Chemistry, Vol. 52, Issue S28
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
journal, November 2011
- Marshall, Michael S.; Burns, Lori A.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 135, Issue 19
Padé Approximants for Two‐ and Three‐Body Dipole Dispersion Interactions
journal, July 1970
- Langhoff, P. W.; Karplus, M.
- The Journal of Chemical Physics, Vol. 53, Issue 1
Geometry-dependent distributed polarizability models for the water molecule
journal, January 2016
- Loboda, Oleksandr; Ingrosso, Francesca; Ruiz-López, Manuel F.
- The Journal of Chemical Physics, Vol. 144, Issue 3
Polarizability and volume
journal, March 1993
- Brinck, Tore; Murray, Jane S.; Politzer, Peter
- The Journal of Chemical Physics, Vol. 98, Issue 5
mBEEF: An accurate semi-local Bayesian error estimation density functional
journal, April 2014
- Wellendorff, Jess; Lundgaard, Keld T.; Jacobsen, Karsten W.
- The Journal of Chemical Physics, Vol. 140, Issue 14
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient
journal, November 2013
- Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco
- Journal of Chemical Theory and Computation, Vol. 9, Issue 12
Variational calculation of vibrational linear and nonlinear optical properties
journal, May 2005
- Torrent-Sucarrat, Miquel; Luis, Josep M.; Kirtman, Bernard
- The Journal of Chemical Physics, Vol. 122, Issue 20
Dispersion energy constants C 6 (A, B), dipole oscillator strength sums and refractivities for Li, N, O, H 2 , N 2 , O 2 , NH 3 , H 2 O, NO and N 2 O
journal, April 1977
- Zeiss, G. D.; Meath, William J.
- Molecular Physics, Vol. 33, Issue 4
The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study
journal, July 2001
- Gubskaya, A. V.; Kusalik, P. G.
- Molecular Physics, Vol. 99, Issue 13
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
The Dalton quantum chemistry program system: The Dalton program
journal, September 2013
- Aidas, Kestutis; Angeli, Celestino; Bak, Keld L.
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 3
Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†
journal, July 2006
- Korona, Tatiana; Przybytek, Michał; Jeziorski, Bogumil
- Molecular Physics, Vol. 104, Issue 13-14
Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions
journal, September 1998
- Christiansen, Ove; Hättig, Christof; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 109, Issue 12
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
journal, December 2011
- Helgaker, Trygve; Coriani, Sonia; Jørgensen, Poul
- Chemical Reviews, Vol. 112, Issue 1
Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?
journal, February 2016
- Willow, Soohaeng Yoo; Zeng, Xiao Cheng; Xantheas, Sotiris S.
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 4
XCC2—a new coupled cluster model for the second-order polarization propagator
journal, January 2010
- Korona, Tatiana
- Physical Chemistry Chemical Physics, Vol. 12, Issue 45
Static polarizabilities at large internuclear separations for homonuclear diatomic ions
journal, October 1979
- Bishop, David M.; Cheung, Lap M.
- Chemical Physics Letters, Vol. 66, Issue 3
Molecular vibrational and rotational motion in static and dynamic electric fields
journal, April 1990
- Bishop, David M.
- Reviews of Modern Physics, Vol. 62, Issue 2
The Refraction and Dispersion of Air for the Visible Spectrum
journal, February 1939
- Barrell, H.; Sears, J. E.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 238, Issue 786
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters
journal, March 2014
- Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco
- Journal of Chemical Theory and Computation, Vol. 10, Issue 4
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
journal, January 2016
- Hui, Kerwin; Chai, Jeng-Da
- The Journal of Chemical Physics, Vol. 144, Issue 4
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Vibration-rotation effects on properties of symmetric tops and linear molecules
journal, June 1981
- Fowler, P. W.
- Molecular Physics, Vol. 43, Issue 3
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
journal, January 2001
- Quinet, Olivier; Champagne, Beno�t; Kirtman, Bernard
- Journal of Computational Chemistry, Vol. 22, Issue 16
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Understanding the many-body expansion for large systems. II. Accuracy considerations
journal, April 2016
- Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M.
- The Journal of Chemical Physics, Vol. 144, Issue 16
An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules
journal, February 2000
- Ruud, Kenneth; Åstrand, Per-Olof; Taylor, Peter R.
- The Journal of Chemical Physics, Vol. 112, Issue 6
High-Accuracy ab Initio Rotation-Vibration Transitions for Water
journal, January 2003
- Polyansky, O. L.
- Science, Vol. 299, Issue 5606
ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
journal, January 2014
- Mardirossian, Narbe; Head-Gordon, Martin
- Physical Chemistry Chemical Physics, Vol. 16, Issue 21
Geometry-dependent atomic multipole models for the water molecule
journal, October 2017
- Loboda, O.; Millot, C.
- The Journal of Chemical Physics, Vol. 147, Issue 16
The Influence of Retardation on the London-van der Waals Forces
journal, February 1948
- Casimir, H. B. G.; Polder, D.
- Physical Review, Vol. 73, Issue 4
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995
- Woon, David E.; Dunning, Thom H.
- The Journal of Chemical Physics, Vol. 103, Issue 11
Calculation of frequency-dependent polarizabilities and hyperpolarizabilities by the second-order Møller-Plesset perturbation theory
journal, March 1996
- Aiga, Fumihiko; Itoh, Reikichi
- Chemical Physics Letters, Vol. 251, Issue 5-6
Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters
journal, April 2011
- Wang, Yimin; Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 134, Issue 15
The Flexible, Polarizable, Thole-Type Interaction Potential for Water (TTM2-F) Revisited
journal, March 2006
- Fanourgakis, George S.; Xantheas, Sotiris S.
- The Journal of Physical Chemistry A, Vol. 110, Issue 11
The second-order approximate coupled cluster singles and doubles model CC2
journal, September 1995
- Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
- Chemical Physics Letters, Vol. 243, Issue 5-6
Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions
journal, May 2015
- Mei, Ye; Simmonett, Andrew C.; Pickard, Frank C.
- The Journal of Physical Chemistry A, Vol. 119, Issue 22
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities
journal, December 1998
- Tozer, David J.; Handy, Nicholas C.
- The Journal of Chemical Physics, Vol. 109, Issue 23
Anharmonic force constant calculations
journal, December 1972
- Hoy, A. R.; Mills, I. M.; Strey, G.
- Molecular Physics, Vol. 24, Issue 6
Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999
- Adamo, Carlo; Barone, Vincenzo
- The Journal of Chemical Physics, Vol. 110, Issue 13
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation
journal, June 2016
- Mardirossian, Narbe; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 144, Issue 21
Vibrational effects on properties of spherical tops
journal, April 1984
- Fowler, P. W.
- Molecular Physics, Vol. 51, Issue 6
Molecular hyperpolarizabilities
journal, February 1993
- Sekino, Hideo; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 98, Issue 4
Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks
journal, November 2016
- Nanda, Kaushik D.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 145, Issue 20
Computing vibrational spectra from ab initio molecular dynamics
journal, January 2013
- Thomas, Martin; Brehm, Martin; Fligg, Reinhold
- Physical Chemistry Chemical Physics, Vol. 15, Issue 18
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S †
journal, September 2009
- Sherrill, C. David; Takatani, Tait; Hohenstein, Edward G.
- The Journal of Physical Chemistry A, Vol. 113, Issue 38
Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface
journal, March 2008
- Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C.
- The Journal of Chemical Physics, Vol. 128, Issue 9
Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets
journal, October 2011
- Monten, Ruben; Hajgató, Balázs; Deleuze, Michael S.
- Molecular Physics, Vol. 109, Issue 19
Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
journal, January 2002
- Burnham, C. J.; Xantheas, S. S.
- The Journal of Chemical Physics, Vol. 116, Issue 12
The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies
journal, October 2007
- Cybulski, Slawomir M.; Lytle, Marion L.
- The Journal of Chemical Physics, Vol. 127, Issue 14
Coupled-cluster dynamic polarizabilities including triple excitations
journal, June 2008
- Hammond, Jeff R.; de Jong, Wibe A.; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 128, Issue 22
A comparative analysis of two methods for the calculation of electric‐field‐induced perturbations to molecular vibration
journal, September 1993
- Martí, Josep; Bishop, David M.
- The Journal of Chemical Physics, Vol. 99, Issue 5
Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals
journal, December 2009
- Hammond, Jeff R.; Govind, Niranjan; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 131, Issue 21
Ab initio dipole polarizability surfaces of water molecule: Static and dynamic at 514.5nm
journal, April 2005
- Avila, G.
- The Journal of Chemical Physics, Vol. 122, Issue 14
The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data
journal, March 1997
- Partridge, Harry; Schwenke, David W.
- The Journal of Chemical Physics, Vol. 106, Issue 11
Molecular electric properties: an assessment of recently developed functionals
journal, January 1999
- Cohen, Aron J.; Tantirungrotechai, Yuthana
- Chemical Physics Letters, Vol. 299, Issue 5
Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII
journal, January 2001
- Reis, H.; Raptis, S. G.; Papadopoulos, M. G.
- Chemical Physics, Vol. 263, Issue 2-3
A standard grid for density functional calculations
journal, July 1993
- Gill, Peter M. W.; Johnson, Benny G.; Pople, John A.
- Chemical Physics Letters, Vol. 209, Issue 5-6
Correlated, Static and Dynamic Polarizabilities of Small Molecules. Comparison of Four “Black Box” Methods
journal, July 1998
- Dalskov, Erik K.; Sauer, Stephan P. A.
- The Journal of Physical Chemistry A, Vol. 102, Issue 27
Density functional calculations of molecular polarizabilities and hyperpolarizabilities
journal, November 1998
- Calaminici, P.; Jug, K.; Köster, A. M.
- The Journal of Chemical Physics, Vol. 109, Issue 18
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer
journal, March 2011
- Wang, Yimin; Huang, Xinchuan; Shepler, Benjamin C.
- The Journal of Chemical Physics, Vol. 134, Issue 9
A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank
text, January 2011
- M., Elking, Dennis; Thomas, Darden,; G., Pedersen, Lee
- The University of North Carolina at Chapel Hill University Libraries
Predictions of the Properties of Water from First Principles.
journal, May 2007
- Bukowski, Robert; Szalewicz, Krzysztof; Groenenboom, Gerrit C.
- ChemInform, Vol. 38, Issue 22
Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction
journal, October 2002
- Quinet, Olivier; Champagne, Beno�t; Kirtman, Bernard
- Journal of Computational Chemistry, Vol. 23, Issue 15
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems.
text, January 2018
- Grisafi, Andrea; Wilkins, David M.; Csányi, Gábor
- Apollo - University of Cambridge Repository
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
text, January 1988
- Robert, Parr,; Chengteh, Lee,; Weitao, Yang,
- The University of North Carolina at Chapel Hill University Libraries
Nonlocal van der Waals density functional: The simpler the better
text, January 2010
- Vydrov, Oleg A.; Van Voorhis, Troy
- arXiv
Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence
text, January 2013
- Sun, Jianwei; Haunschild, Robin; Xiao, Bing
- arXiv
Strongly Constrained and Appropriately Normed Semilocal Density Functional
preprint, January 2015
- Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P.
- arXiv
SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters
text, January 2015
- Hui, Kerwin; Chai, Jeng-Da
- arXiv
Works referencing / citing this record:
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
journal, August 2019
- Yang, Yang; Lao, Ka Un; Wilkins, David M.
- Scientific Data, Vol. 6, Issue 1
Accurate molecular polarizabilities with coupled cluster theory and machine learning
journal, February 2019
- Wilkins, David M.; Grisafi, Andrea; Yang, Yang
- Proceedings of the National Academy of Sciences, Vol. 116, Issue 9
Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
journal, August 2019
- Yang, Yang; Lao, Ka Un; Wilkins, David M.
- Scientific Data, Vol. 6, Issue 1