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Title: Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies

Authors:
 [1]; ORCiD logo [1]
  1. Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1557376
Grant/Contract Number:  
SciDAC program
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 7; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Pavošević, Fabijan, and Hammes-Schiffer, Sharon. Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies. United States: N. p., 2019. Web. doi:10.1063/1.5116113.
Pavošević, Fabijan, & Hammes-Schiffer, Sharon. Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies. United States. doi:10.1063/1.5116113.
Pavošević, Fabijan, and Hammes-Schiffer, Sharon. Wed . "Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies". United States. doi:10.1063/1.5116113.
@article{osti_1557376,
title = {Multicomponent coupled cluster singles and doubles and Brueckner doubles methods: Proton densities and energies},
author = {Pavošević, Fabijan and Hammes-Schiffer, Sharon},
abstractNote = {},
doi = {10.1063/1.5116113},
journal = {Journal of Chemical Physics},
number = 7,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
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Works referenced in this record:

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
journal, September 2017

  • Yang, Yang; Brorsen, Kurt R.; Culpitt, Tanner
  • The Journal of Chemical Physics, Vol. 147, Issue 11
  • DOI: 10.1063/1.4996038

Infrared diode laser spectroscopy of FDF−
journal, June 1995


Analytical gradients for the coupled-cluster method
journal, March 1984

  • Adamowicz, L.; Laidig, W. D.; Bartlett, R. J.
  • International Journal of Quantum Chemistry, Vol. 26, Issue S18
  • DOI: 10.1002/qua.560260825

Analysis of electron-positron wavefunctions in the nuclear-electronic orbital framework
journal, April 2012

  • Swalina, Chet; Pak, Michael V.; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 136, Issue 16
  • DOI: 10.1063/1.4704124

Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
journal, September 2002

  • Webb, Simon P.; Iordanov, Tzvetelin; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 117, Issue 9
  • DOI: 10.1063/1.1494980

The ORCA program system: The ORCA program system
journal, June 2011

  • Neese, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.81

Gas-phase acidities of carboxylic acids and alcohols from collision-induced dissociation of dimer cluster ions
journal, April 1990

  • Graul, Susan T.; Schnute, Mark E.; Squires, Robert R.
  • International Journal of Mass Spectrometry and Ion Processes, Vol. 96, Issue 2
  • DOI: 10.1016/0168-1176(90)87028-f

Development of the Multicomponent Coupled-Cluster Theory for Investigation of Multiexcitonic Interactions
journal, December 2015

  • Ellis, Benjamin H.; Aggarwal, Somil; Chakraborty, Arindam
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 1
  • DOI: 10.1021/acs.jctc.5b00879

Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions
journal, August 1991


Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

Size-consistent Brueckner theory limited to double substitutions
journal, December 1989


First-order one-electron properties in the integral-direct coupled cluster singles and doubles model
journal, July 1997

  • Halkier, Asger; Koch, Henrik; Christiansen, Ove
  • The Journal of Chemical Physics, Vol. 107, Issue 3
  • DOI: 10.1063/1.474384

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework
journal, November 2018

  • Pavošević, Fabijan; Culpitt, Tanner; Hammes-Schiffer, Sharon
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 1
  • DOI: 10.1021/acs.jctc.8b01120

Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
journal, June 2015

  • Sirjoosingh, Andrew; Pak, Michael V.; Brorsen, Kurt R.
  • The Journal of Chemical Physics, Vol. 142, Issue 21
  • DOI: 10.1063/1.4921303

Theory and implementation of the MBPT density matrix. An application to one-electron properties
journal, June 1988


Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960


A generalized any-particle propagator theory: Prediction of proton affinities and acidity properties with the proton propagator
journal, May 2013

  • Díaz-Tinoco, Manuel; Romero, Jonathan; Ortiz, J. V.
  • The Journal of Chemical Physics, Vol. 138, Issue 19
  • DOI: 10.1063/1.4805030

Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
journal, January 1993

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 98, Issue 2
  • DOI: 10.1063/1.464303

Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update
journal, May 1998

  • Hunter, Edward P. L.; Lias, Sharon G.
  • Journal of Physical and Chemical Reference Data, Vol. 27, Issue 3
  • DOI: 10.1063/1.556018

Unrestricted Coupled Cluster and Brueckner Doubles Variations of W1 Theory
journal, August 2009

  • Barnes, Ericka C.; Petersson, George A.; Montgomery, John A.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct900260g

Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions
journal, December 1997

  • Crawford, T. Daniel; Lee, Timothy J.; Handy, Nicholas C.
  • The Journal of Chemical Physics, Vol. 107, Issue 23
  • DOI: 10.1063/1.475302

Ultraviolet photoelectron spectrum of nitrite anion
journal, September 1988

  • Ervin, Kent M.; Ho, Joe; Lineberger, W. C.
  • The Journal of Physical Chemistry, Vol. 92, Issue 19
  • DOI: 10.1021/j100330a017

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

Binding Matter with Antimatter: The Covalent Positron Bond
journal, June 2018

  • Charry, Jorge; Varella, Márcio T. do N.; Reyes, Andrés
  • Angewandte Chemie International Edition, Vol. 57, Issue 29
  • DOI: 10.1002/anie.201800914

Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians
journal, October 2012

  • Bubin, Sergiy; Pavanello, Michele; Tung, Wei-Cheng
  • Chemical Reviews, Vol. 113, Issue 1
  • DOI: 10.1021/cr200419d

Normal order and extended Wick theorem for a multiconfiguration reference wave function
journal, July 1997

  • Kutzelnigg, Werner; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 107, Issue 2
  • DOI: 10.1063/1.474405

Explicitly correlated coupled-cluster theory with Brueckner orbitals
journal, August 2016

  • Tew, David P.
  • The Journal of Chemical Physics, Vol. 145, Issue 7
  • DOI: 10.1063/1.4960655

Reduced‐scaling coupled cluster response theory: Challenges and opportunities
journal, January 2019

  • Crawford, T. Daniel; Kumar, Ashutosh; Bazanté, Alexandre P.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 9, Issue 4
  • DOI: 10.1002/wcms.1406

Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
journal, July 2018

  • Brorsen, Kurt R.; Schneider, Patrick E.; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 149, Issue 4
  • DOI: 10.1063/1.5037945

An electron pair operator approach to coupled cluster wave functions. Application to He 2 , Be 2 , and Mg 2 and comparison with CEPA methods
journal, April 1981

  • Chiles, Richard A.; Dykstra, Clifford E.
  • The Journal of Chemical Physics, Vol. 74, Issue 8
  • DOI: 10.1063/1.441643

Analytic energy derivatives in many‐body methods. I. First derivatives
journal, February 1989

  • Salter, E. A.; Trucks, Gary W.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 90, Issue 3
  • DOI: 10.1063/1.456069

Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride
journal, April 2019

  • Pavošević, Fabijan; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 150, Issue 16
  • DOI: 10.1063/1.5094035

An alternative expression for the perturbative triples correction to Brueckner coupled-cluster doubles theory
journal, August 1994


On the connections between Brueckner-coupled-cluster, density-dependent Hartree-Fock, and density functional theory
journal, July 1995

  • Scuseria, Gustavo E.
  • International Journal of Quantum Chemistry, Vol. 55, Issue 2
  • DOI: 10.1002/qua.560550211

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989


Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework
journal, August 2006

  • Swalina, Chet; Pak, Michael V.; Chakraborty, Arindam
  • The Journal of Physical Chemistry A, Vol. 110, Issue 33
  • DOI: 10.1021/jp0634297

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications
journal, April 1990

  • Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 92, Issue 8
  • DOI: 10.1063/1.457710

The any particle molecular orbital approach: A short review of the theory and applications
journal, July 2018

  • Reyes, Andrés; Moncada, Félix; Charry, Jorge
  • International Journal of Quantum Chemistry, Vol. 119, Issue 2
  • DOI: 10.1002/qua.25705

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
journal, July 2017

  • Brorsen, Kurt R.; Yang, Yang; Hammes-Schiffer, Sharon
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 15
  • DOI: 10.1021/acs.jpclett.7b01442

Investigation of Many-Body Correlation in Biexcitonic Systems Using Electron–Hole Multicomponent Coupled-Cluster Theory
journal, January 2017

  • Ellis, Benjamin H.; Chakraborty, Arindam
  • The Journal of Physical Chemistry C, Vol. 121, Issue 2
  • DOI: 10.1021/acs.jpcc.6b09443

Modeling Positrons in Molecular Electronic Structure Calculations with the Nuclear-Electronic Orbital Method
journal, February 2008

  • Adamson, Paul E.; Duan, Xiaofeng F.; Burggraf, Larry W.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 6
  • DOI: 10.1021/jp7098015

Molecular Vibrational Frequencies within the Nuclear–Electronic Orbital Framework
journal, February 2019

  • Yang, Yang; Schneider, Patrick E.; Culpitt, Tanner
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 6
  • DOI: 10.1021/acs.jpclett.9b00299

Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions
journal, January 2000

  • Webb, Simon P.; Hammes-Schiffer, Sharon
  • The Journal of Chemical Physics, Vol. 113, Issue 13
  • DOI: 10.1063/1.1289528

An algebraic proof of generalized Wick theorem
journal, June 2010

  • Kong, Liguo; Nooijen, Marcel; Mukherjee, Debashis
  • The Journal of Chemical Physics, Vol. 132, Issue 23
  • DOI: 10.1063/1.3439395

Reduced explicitly correlated Hartree-Fock approach within the nuclear-electronic orbital framework: Applications to positronic molecular systems
journal, July 2013

  • Sirjoosingh, Andrew; Pak, Michael V.; Swalina, Chet
  • The Journal of Chemical Physics, Vol. 139, Issue 3
  • DOI: 10.1063/1.4812259

Theory and application of explicitly correlated Gaussians
journal, May 2013