Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

Parrish, Robert M.; Gonthier, Jérôme F.; Corminbœuf, Clémence; Sherrill, C. David

doi:10.1063/1.4927575

Title: Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

Journal Article · Tue Aug 04 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4927575· OSTI ID:1229569

Parrish, Robert M. ^[1];

^[1]; Corminbœuf, Clémence ^[2];

^[1]

Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA
Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

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Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-97ER25308

OSTI ID:: 1229569

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 143 Journal Issue: 5; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 57 works

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References (21)

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Spatial assignment of symmetry adapted perturbation theory interaction energy components: The atomic SAPT partition Parrish, Robert M.; Sherrill, C. David The Journal of Chemical Physics, Vol. 141, Issue 4 https://doi.org/10.1063/1.4889855	journal	July 2014
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies Parker, Trent M.; Burns, Lori A.; Parrish, Robert M. The Journal of Chemical Physics, Vol. 140, Issue 9 https://doi.org/10.1063/1.4867135	journal	March 2014
An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level Azar, R. Julian; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 136, Issue 2 https://doi.org/10.1063/1.3674992	journal	January 2012
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation Kitaura, Kazuo; Morokuma, Keiji International Journal of Quantum Chemistry, Vol. 10, Issue 2 https://doi.org/10.1002/qua.560100211	journal	March 1976
Overcoming lability of extremely long alkane carbon–carbon bonds through dispersion forces Schreiner, Peter R.; Chernish, Lesya V.; Gunchenko, Pavel A. Nature, Vol. 477, Issue 7364 https://doi.org/10.1038/nature10367	journal	September 2011
The Concept of Protobranching and Its Many Paradigm Shifting Implications for Energy Evaluations Wodrich, Matthew D.; Wannere, Chaitanya S.; Mo, Yirong Chemistry - A European Journal, Vol. 13, Issue 27 https://doi.org/10.1002/chem.200700602	journal	September 2007
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An Alternative Interpretation of the C−H Bond Strengths of Alkanes Gronert, Scott The Journal of Organic Chemistry, Vol. 71, Issue 3 https://doi.org/10.1021/jo052363t	journal	February 2006
The Folly of Protobranching: Turning Repulsive Interactions into Attractive Ones and Rewriting the Strain/Stabilization Energies of Organic Chemistry Gronert, Scott Chemistry - A European Journal, Vol. 15, Issue 21 https://doi.org/10.1002/chem.200800282	journal	May 2009
Correlation Effects on the Relative Stabilities of Alkanes McKee, William C.; Schleyer, Paul von Ragué Journal of the American Chemical Society, Vol. 135, Issue 35 https://doi.org/10.1021/ja403934s	journal	August 2013
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Jeziorski, Bogumil; Moszynski, Robert; Szalewicz, Krzysztof Chemical Reviews, Vol. 94, Issue 7 https://doi.org/10.1021/cr00031a008	journal	November 1994
An Alternative Interpretation of the C-H Bond Strengths of Alkanes. Gronert, Scott The Journal of Organic Chemistry, Vol. 71, Issue 25 https://doi.org/10.1021/jo062078p	journal	December 2006
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Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding Parrish, Robert M.; Gonthier, Jérôme F.; Corminbœuf, Clémence The Journal of Chemical Physics, Vol. 143, Issue 5 https://doi.org/10.1063/1.4927575	journal	August 2015
Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: Investigating the fundamental forces of DNA-intercalator interactions Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David The Journal of Chemical Physics, Vol. 135, Issue 17 https://doi.org/10.1063/1.3656681	journal	November 2011
Exploration of zeroth-order wavefunctions and energies as a first step toward intramolecular symmetry-adapted perturbation theory Gonthier, Jérôme F.; Corminboeuf, Clémence The Journal of Chemical Physics, Vol. 140, Issue 15 https://doi.org/10.1063/1.4871116	journal	April 2014
Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition Parrish, Robert M.; Parker, Trent M.; Sherrill, C. David Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500724p	journal	September 2014

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