DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Understanding the many-body expansion for large systems. II. Accuracy considerations

Authors:
 [1];  [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1249676
Grant/Contract Number:  
SC0008550
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 144 Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., and Herbert, John M. Understanding the many-body expansion for large systems. II. Accuracy considerations. United States: N. p., 2016. Web. doi:10.1063/1.4947087.
Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., & Herbert, John M. Understanding the many-body expansion for large systems. II. Accuracy considerations. United States. https://doi.org/10.1063/1.4947087
Lao, Ka Un, Liu, Kuan-Yu, Richard, Ryan M., and Herbert, John M. Fri . "Understanding the many-body expansion for large systems. II. Accuracy considerations". United States. https://doi.org/10.1063/1.4947087.
@article{osti_1249676,
title = {Understanding the many-body expansion for large systems. II. Accuracy considerations},
author = {Lao, Ka Un and Liu, Kuan-Yu and Richard, Ryan M. and Herbert, John M.},
abstractNote = {},
doi = {10.1063/1.4947087},
journal = {The Journal of Chemical Physics},
number = 16,
volume = 144,
place = {United States},
year = {Fri Apr 22 00:00:00 EDT 2016},
month = {Fri Apr 22 00:00:00 EDT 2016}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.4947087

Citation Metrics:
Cited by: 60 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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
  • DOI: 10.1021/jp5098603

Fast electron correlation methods for molecular clusters without basis set superposition errors
journal, February 2008

  • Kamiya, Muneaki; Hirata, So; Valiev, Marat
  • The Journal of Chemical Physics, Vol. 128, Issue 7
  • DOI: 10.1063/1.2828517

Global minima of water clusters (H2O)n, n≤21, described by an empirical potential
journal, April 1998


Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies
journal, September 2006

  • Ganesh, V.; Dongare, Rameshwar K.; Balanarayan, P.
  • The Journal of Chemical Physics, Vol. 125, Issue 10
  • DOI: 10.1063/1.2339019

Contribution of Many-Body Terms to the Energy for Small Water Clusters:  A Comparison of ab Initio Calculations and Accurate Model Potentials
journal, November 1997

  • Hodges, Matthew P.; Stone, Anthony J.; Xantheas, Sotiris S.
  • The Journal of Physical Chemistry A, Vol. 101, Issue 48
  • DOI: 10.1021/jp9716851

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields
journal, April 2009

  • Beran, Gregory J. O.
  • The Journal of Chemical Physics, Vol. 130, Issue 16
  • DOI: 10.1063/1.3121323

Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17
journal, July 2011

  • Bates, Desiree M.; Smith, Joshua R.; Janowski, Tomasz
  • The Journal of Chemical Physics, Vol. 135, Issue 4
  • DOI: 10.1063/1.3609922

Approaching the complete-basis limit with a truncated many-body expansion
journal, December 2013

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 139, Issue 22
  • DOI: 10.1063/1.4836637

Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method
journal, August 2007

  • Fedorov, Dmitri G.; Kitaura, Kazuo
  • The Journal of Physical Chemistry A, Vol. 111, Issue 30
  • DOI: 10.1021/jp0716740

Fully analytic energy gradient in the fragment molecular orbital method
journal, March 2011

  • Brorsen, Kurt; Fedorov, Dmitri G.
  • The Journal of Chemical Physics, Vol. 134, Issue 12
  • DOI: 10.1063/1.3568010

Twenty-five years of Sanibel symposia: A brief historic and scientific survey
journal, March 1985

  • Löwdin, Per-Olov
  • International Journal of Quantum Chemistry, Vol. 28, Issue S19
  • DOI: 10.1002/qua.560280805

Energy-Based Molecular Fragmentation Methods
journal, April 2015

  • Collins, Michael A.; Bettens, Ryan P. A.
  • Chemical Reviews, Vol. 115, Issue 12
  • DOI: 10.1021/cr500455b

Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

A Critical Evaluation of Different QM/MM Frontier Treatments with SCC-DFTB as the QM Method
journal, May 2005

  • König, P. H.; Hoffmann, M.; Frauenheim, Th.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 18
  • DOI: 10.1021/jp0442347

Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion
journal, July 2013

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 16
  • DOI: 10.1021/jz401368u

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

Interaction energies of large clusters from many-body expansion
journal, December 2011

  • Góra, Urszula; Podeszwa, Rafał; Cencek, Wojciech
  • The Journal of Chemical Physics, Vol. 135, Issue 22
  • DOI: 10.1063/1.3664730

Many-Body Basis Set Superposition Effect
journal, October 2015

  • Ouyang, John F.; Bettens, Ryan P. A.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 11
  • DOI: 10.1021/acs.jctc.5b00343

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Quantum Mechanics/Molecular Mechanics Electrostatic Embedding with Continuous and Discrete Functions
journal, July 2006

  • Cisneros, G. Andrés; Piquemal, Jean-Philip; Darden, Thomas A.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 28
  • DOI: 10.1021/jp062768x

The impact of the resolution of the identity approximate integral method on modern ab initio algorithm development
journal, October 1997

  • Kendall, Rick A.; Früchtl, Herbert A.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4
  • DOI: 10.1007/s002140050249

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


State of the Art in Counterpoise Theory
journal, November 1994

  • van Duijneveldt, Frans B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Lenthe, Joop H.
  • Chemical Reviews, Vol. 94, Issue 7
  • DOI: 10.1021/cr00031a007

Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
journal, April 1990

  • Breneman, Curt M.; Wiberg, Kenneth B.
  • Journal of Computational Chemistry, Vol. 11, Issue 3
  • DOI: 10.1002/jcc.540110311

Bonded-atom fragments for describing molecular charge densities
journal, January 1977


Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches
journal, February 2013

  • Richard, Ryan M.; Herbert, John M.
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 3
  • DOI: 10.1021/ct300985h

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
journal, February 2002

  • Weigend, Florian; Köhn, Andreas; Hättig, Christof
  • The Journal of Chemical Physics, Vol. 116, Issue 8
  • DOI: 10.1063/1.1445115

Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters
journal, November 2006

  • Dahlke, Erin E.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 3, Issue 1
  • DOI: 10.1021/ct600253j

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

Natural population analysis
journal, July 1985

  • Reed, Alan E.; Weinstock, Robert B.; Weinhold, Frank
  • The Journal of Chemical Physics, Vol. 83, Issue 2
  • DOI: 10.1063/1.449486

Water nanodroplets: Predictions of five model potentials
journal, May 2013

  • Kazachenko, Sergey; Thakkar, Ajit J.
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4804399

Aiming for Benchmark Accuracy with the Many-Body Expansion
journal, June 2014

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • Accounts of Chemical Research, Vol. 47, Issue 9
  • DOI: 10.1021/ar500119q

Electrostatically Embedded Many-Body Approximation for Systems of Water, Ammonia, and Sulfuric Acid and the Dependence of Its Performance on Embedding Charges
journal, May 2009

  • Leverentz, Hannah R.; Truhlar, Donald G.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 6
  • DOI: 10.1021/ct900095d

Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules
journal, March 2007

  • Li, Wei; Li, Shuhua; Jiang, Yuansheng
  • The Journal of Physical Chemistry A, Vol. 111, Issue 11
  • DOI: 10.1021/jp067721q

Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical Hierarchy
journal, August 2013

  • Ramabhadran, Raghunath O.; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 9
  • DOI: 10.1021/ct400465q

Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
journal, December 2002

  • Das, Debananda; Eurenius, Kirsten P.; Billings, Eric M.
  • The Journal of Chemical Physics, Vol. 117, Issue 23
  • DOI: 10.1063/1.1520134

Non-additive forces in atomic clusters: The case of Ag
journal, January 1995


A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory
journal, August 2012

  • Richard, Ryan M.; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 137, Issue 6
  • DOI: 10.1063/1.4742816

An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules
journal, August 2010

  • Hua, Shugui; Hua, Weijie; Li, Shuhua
  • The Journal of Physical Chemistry A, Vol. 114, Issue 31
  • DOI: 10.1021/jp103074f

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
journal, February 2012

  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
  • DOI: 10.1021/ct200866d

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
journal, September 2013

  • Mardirossian, Narbe; Head-Gordon, Martin
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400660j

Computing optical rotation via an N-body approach
journal, January 2014


Molecular tailoring approach for exploring structures, energetics and properties of clusters
journal, January 2010

  • Gadre, Shridhar R.; Jovan Jose, K. V.; Rahalkar, Anuja P.
  • Journal of Chemical Sciences, Vol. 122, Issue 1
  • DOI: 10.1007/s12039-010-0004-0

Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM
journal, May 2006

  • Vreven, Thom; Byun, K. Suzie; Komáromi, István
  • Journal of Chemical Theory and Computation, Vol. 2, Issue 3
  • DOI: 10.1021/ct050289g

Trouble with the Many-Body Expansion
journal, June 2014

  • Ouyang, John F.; Cvitkovic, Milan W.; Bettens, Ryan P. A.
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 9
  • DOI: 10.1021/ct500396b

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
  • DOI: 10.1021/ct5010593

Understanding the many-body expansion for large systems. I. Precision considerations
journal, July 2014

  • Richard, Ryan M.; Lao, Ka Un; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 141, Issue 1
  • DOI: 10.1063/1.4885846

Fragmentation Methods: A Route to Accurate Calculations on Large Systems
journal, August 2011

  • Gordon, Mark S.; Fedorov, Dmitri G.; Pruitt, Spencer R.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200093j

Density Functional and Density Matrix Method Scaling Linearly with the Number of Atoms
journal, April 1996


The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970


Hierarchy of counterpoise corrections for N-body clusters: generalization of the Boys-Bernardi scheme
journal, August 1997


A standard grid for density functional calculations
journal, July 1993


Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury
journal, October 2004


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
  • DOI: 10.1021/jz201170d

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
journal, April 2011

  • Mayhall, Nicholas J.; Raghavachari, Krishnan
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 5
  • DOI: 10.1021/ct200033b