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Title: A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)

Abstract

Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-order SAPT dispersion with and without a self-consistent charge embedding for the monomer wave functions. The correction amounts to ~1.4 kcal/mol in (H2O)6 but ~5.5 kcal/mol in (H2O)20. With the nonadditive dispersion correction, XSAPT(KS)+aiD affords errors of ~1 kcal/mol for isomers of F–(H2O)10 and (H2O)20, where the benchmarks are complete-basis CCSD(T) energies, as well as for ion–water clusters X(H2O)n where n ≤ 6 and X = F–, Cl–, SO42–, Li+, Na+, or K+. We also test the MP2 method and a variety of density-functional methods that have been specifically recommended for noncovalent interactions. Among the latter, only ωB97X-V and ωB97M-V canmore » be recommended for ion–water clusters, as mean errors for other popular approaches (including ωB97X-D3 and several Minnesota functionals) exceed 1 kcal/mol. Lastly, we examine clathrate-hydrate host/guest complexes whose mixture of hydrogen bonding and dispersion make them challenging tests for noncovalent quantum chemistry. Although the B97-D2 functional performs best for clathrate hydrates and has been previously recommended in other studies of these inclusion complexes, its performance for other systems examined here is quite poor. We are unable to find a functional whose accuracy is ≲1 kcal/mol accuracy for both clathrate hydrates and ion–water clusters. However, the XSAPT(KS)+aiD method with the nonadditive dispersion correction can achieve this, with a mean error for the clathrate hydrates of 0.3 kcal/mol.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. The Ohio State Univ., Columbus, OH (United States)
Publication Date:
Research Org.:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1604461
Grant/Contract Number:  
SC0008850
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 10; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Lao, Ka Un, and Herbert, John M. A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT). United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00527.
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Lao, Ka Un, & Herbert, John M. A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT). United States. https://doi.org/10.1021/acs.jctc.8b00527
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Lao, Ka Un, and Herbert, John M. Mon . "A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)". United States. https://doi.org/10.1021/acs.jctc.8b00527. https://www.osti.gov/servlets/purl/1604461.
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@article{osti_1604461,
title = {A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT)},
author = {Lao, Ka Un and Herbert, John M.},
abstractNote = {Extended symmetry-adapted perturbation theory (XSAPT), in conjunction with empirical “+aiD” potentials fit to ab initio dispersion data, is a low-scaling approach to compute intermolecular interaction energies in noncovalent clusters. One shortcoming is that the aiD atom–atom dispersion potentials are independent of the chemical environment of the atoms in question and therefore neglect nonadditive dispersion effects. These can be significant in large systems, so to account for them we test a simple correction to XSAPT(KS)+aiD, where “KS” indicates the use of Kohn–Sham orbitals. This correction, which can be evaluated at fourth-order cost using double-ζ basis sets, is based on comparing second-order SAPT dispersion with and without a self-consistent charge embedding for the monomer wave functions. The correction amounts to ~1.4 kcal/mol in (H2O)6 but ~5.5 kcal/mol in (H2O)20. With the nonadditive dispersion correction, XSAPT(KS)+aiD affords errors of ~1 kcal/mol for isomers of F–(H2O)10 and (H2O)20, where the benchmarks are complete-basis CCSD(T) energies, as well as for ion–water clusters X(H2O)n where n ≤ 6 and X = F–, Cl–, SO42–, Li+, Na+, or K+. We also test the MP2 method and a variety of density-functional methods that have been specifically recommended for noncovalent interactions. Among the latter, only ωB97X-V and ωB97M-V can be recommended for ion–water clusters, as mean errors for other popular approaches (including ωB97X-D3 and several Minnesota functionals) exceed 1 kcal/mol. Lastly, we examine clathrate-hydrate host/guest complexes whose mixture of hydrogen bonding and dispersion make them challenging tests for noncovalent quantum chemistry. Although the B97-D2 functional performs best for clathrate hydrates and has been previously recommended in other studies of these inclusion complexes, its performance for other systems examined here is quite poor. We are unable to find a functional whose accuracy is ≲1 kcal/mol accuracy for both clathrate hydrates and ion–water clusters. However, the XSAPT(KS)+aiD method with the nonadditive dispersion correction can achieve this, with a mean error for the clathrate hydrates of 0.3 kcal/mol.},
doi = {10.1021/acs.jctc.8b00527},
journal = {Journal of Chemical Theory and Computation},
number = 10,
volume = 14,
place = {United States},
year = {Mon Sep 10 00:00:00 EDT 2018},
month = {Mon Sep 10 00:00:00 EDT 2018}
}
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  • Parker, Trent M.; Burns, Lori A.; Parrish, Robert M.
  • The Journal of Chemical Physics, Vol. 140, Issue 9
  • DOI: 10.1063/1.4867135

Comparative investigation of polyhedral water cages of (H2O)n (n=20, 24, and 28) encaging CH4 and SF6 as guest molecules
journal, September 2014

Beyond pairwise additivity in London dispersion interactions
journal, February 2014

  • Dobson, John F.
  • International Journal of Quantum Chemistry, Vol. 114, Issue 18
  • DOI: 10.1002/qua.24635

Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals
journal, January 2014

  • Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 140, Issue 4
  • DOI: 10.1063/1.4862644

Psi4: an open-source ab initio electronic structure program : Psi4: an electronic structure program
journal, October 2011

  • Turney, Justin M.; Simmonett, Andrew C.; Parrish, Robert M.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.93

Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H 2 O) 20
journal, March 2014

  • Wang, Kedong; Li, Wei; Li, Shuhua
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 4
  • DOI: 10.1021/ct401060m

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
  • DOI: 10.1063/1.4940734

Stability and Vibrations of Guest Molecules in the Type II Clathrate Hydrate: A First-Principles Study of Solid Phase
journal, June 2015

  • Cao, Xiaoxiao; Su, Yan; Zhao, Jijun
  • The Journal of Physical Chemistry A, Vol. 119, Issue 27
  • DOI: 10.1021/acs.jpca.5b04470

Computational phase diagrams of noble gas hydrates under pressure
journal, October 2015

  • Teeratchanan, Pattanasak; Hermann, Andreas
  • The Journal of Chemical Physics, Vol. 143, Issue 15
  • DOI: 10.1063/1.4933371

Clathrate hydrates with hydrogen-bonding guests
journal, January 2009

  • Buch, Victoria; Devlin, J. Paul; Monreal, I. Abrrey
  • Physical Chemistry Chemical Physics, Vol. 11, Issue 44
  • DOI: 10.1039/b911600c

Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters
book, January 2013

Erratum to “S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures”
journal, February 2014

  • Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 3
  • DOI: 10.1021/ct5000692

Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions
journal, November 2011

  • Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David
  • The Journal of Chemical Physics, Vol. 135, Issue 17
  • DOI: 10.1063/1.3656681

Stability, Adsorption, and Diffusion of CH 4 , CO 2 , and H 2 in Clathrate Hydrates
journal, September 2010

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Theoretical studies of CO2(H2O)20,24,28 clusters: stabilization of cages in hydrates by CO2 guest molecules
journal, December 2003

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
  • DOI: 10.1063/1.464913

Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions
journal, October 2011

  • Hesselmann, Andreas
  • The Journal of Physical Chemistry A, Vol. 115, Issue 41
  • DOI: 10.1021/jp205031e

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
  • DOI: 10.1063/1.4947087

Towards a fundamental understanding of natural gas hydrates
journal, April 2002

  • Koh, Carolyn A.
  • Chemical Society Reviews, Vol. 31, Issue 3
  • DOI: 10.1039/b008672j

Equilibrium composition between liquid and clathrate reservoirs on Titan
journal, September 2014

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
journal, July 2012

Fundamentals and Applications of Gas Hydrates
journal, July 2011

Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
journal, July 2015

  • Sure, Rebecca; Grimme, Stefan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 8
  • DOI: 10.1021/acs.jctc.5b00296

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
journal, November 2012

  • Lin, You-Sheng; Li, Guan-De; Mao, Shan-Ping
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300715s

Theoretical investigations of CH4, C2H6, CO2 and N2 guest molecules into a dodecahedron water cluster cavities
journal, September 2008

Prediction of Clathrate Structure Type and Guest Position by Molecular Mechanics
journal, May 2013

  • Fleischer, Everly B.; Janda, Kenneth C.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 19
  • DOI: 10.1021/jp311351j

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
journal, September 2012

  • Klimeš, Jiří; Michaelides, Angelos
  • The Journal of Chemical Physics, Vol. 137, Issue 12
  • DOI: 10.1063/1.4754130

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
journal, January 2017

  • Goerigk, Lars; Hansen, Andreas; Bauer, Christoph
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 48
  • DOI: 10.1039/C7CP04913G

Tuned range-separated hybrid functionals in the symmetry-adapted perturbation theory
journal, October 2014

  • Hapka, Michał; Rajchel, Łukasz; Modrzejewski, Marcin
  • The Journal of Chemical Physics, Vol. 141, Issue 13
  • DOI: 10.1063/1.4896608

The Performance of Density Functionals for Sulfate–Water Clusters
journal, February 2013

  • Mardirossian, Narbe; Lambrecht, Daniel S.; McCaslin, Laura
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct4000235

Rubrene: The Interplay between Intramolecular and Intermolecular Interactions Determines the Planarization of Its Tetracene Core in the Solid State
journal, July 2015

  • Sutton, Christopher; Marshall, Michael S.; Sherrill, C. David
  • Journal of the American Chemical Society, Vol. 137, Issue 27
  • DOI: 10.1021/jacs.5b04066

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
  • DOI: 10.1063/1.4952647

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs
journal, March 2015

  • Brandenburg, Jan Gerit; Maas, Tilo; Grimme, Stefan
  • The Journal of Chemical Physics, Vol. 142, Issue 12
  • DOI: 10.1063/1.4916070

Stable Low-Pressure Hydrogen Clusters Stored in a Binary Clathrate Hydrate
journal, October 2004

Empirical correction to density functional theory for van der Waals interactions
journal, January 2002

  • Wu, Qin; Yang, Weitao
  • The Journal of Chemical Physics, Vol. 116, Issue 2
  • DOI: 10.1063/1.1424928

Theoretical Studies of Host–Guest Interaction in Gas Hydrates
journal, December 2011

  • Kumar, Pradeep; Sathyamurthy, N.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 50
  • DOI: 10.1021/jp2089565

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
journal, February 2008

  • Peterson, Kirk A.; Adler, Thomas B.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2831537

Both Intra- and Interstrand Charge-Transfer Excited States in Aqueous B-DNA Are Present at Energies Comparable To, or Just Above, the 1 ππ* Excitonic Bright States
journal, March 2009

  • Lange, Adrian W.; Herbert, John M.
  • Journal of the American Chemical Society, Vol. 131, Issue 11
  • DOI: 10.1021/ja808998q

Potential effects of gas hydrate on human welfare
journal, March 1999

  • Kvenvolden, K. A.
  • Proceedings of the National Academy of Sciences, Vol. 96, Issue 7
  • DOI: 10.1073/pnas.96.7.3420

Using dispersion-corrected density functional theory to understand supramolecular binding thermodynamics
journal, January 2015

  • Antony, Jens; Sure, Rebecca; Grimme, Stefan
  • Chemical Communications, Vol. 51, Issue 10
  • DOI: 10.1039/C4CC06722C

Ab initio studies of (H2O)28 hexakaidecahedral cluster with Ne, N2, CH4, and C2H6 guest molecules in the cavity
journal, April 2002

  • Khan, Arshad
  • The Journal of Chemical Physics, Vol. 116, Issue 15
  • DOI: 10.1063/1.1462619

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
journal, June 2005

  • Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 25
  • DOI: 10.1021/jp050536c

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
journal, October 2016

Correction to Comprehensive Benchmark of Association (Free) Energies of Realistic Host–Guest Complexes
journal, November 2015

  • Sure, Rebecca; Grimme, Stefan
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 12
  • DOI: 10.1021/acs.jctc.5b01016

Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
journal, November 1997

  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 107, Issue 20
  • DOI: 10.1063/1.475007

Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions
journal, May 2016

  • Lao, Ka Un; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 6
  • DOI: 10.1021/acs.jctc.6b00155

First-principles investigation on the structural stability of methane and ethane clathrate hydrates
journal, December 2011

Performance of SCAN density functional for a set of ionic liquid ion pairs
journal, January 2018

  • Karu, Karl; Mišin, Maksim; Ers, Heigo
  • International Journal of Quantum Chemistry, Vol. 118, Issue 13
  • DOI: 10.1002/qua.25582

The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field
journal, June 2008

  • Xie, Wangshen; Song, Lingchun; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 128, Issue 23
  • DOI: 10.1063/1.2936122

Asymptotic correction schemes for semilocal exchange-correlation functionals
journal, May 2013

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