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

doi:10.1063/1.5116113

This content will become publicly available on August 15, 2020

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

Authors:

Pavošević, Fabijan ^[1];

^[1]

Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA

Publication Date:: 2019-08-21

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.

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                    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.

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                    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.

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@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}

}

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Works referenced in this record:

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Reduced‐scaling coupled cluster response theory: Challenges and opportunities
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This content will become publicly available on August 15, 2020

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

Citation Formats

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

Infrared diode laser spectroscopy of FDF− journal, June 1995

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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Ultraviolet photoelectron spectrum of nitrite anion journal, September 1988

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

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

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

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

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

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

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

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

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods journal, January 2003

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

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

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

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

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

Summary of gas phase acidity measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D (A—H) and electron affinities EA(A) journal, January 1978

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

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

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

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

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods journal, December 1966

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients journal, June 1993

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

An algebraic proof of generalized Wick theorem journal, June 2010

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

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

Infrared diode laser spectroscopy of FDF−
journal, June 1995

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

Ultraviolet photoelectron spectrum of nitrite anion
journal, September 1988

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

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

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

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

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

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

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

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

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

Many-body effects in nonadiabatic molecular theory for simultaneous determination of nuclear and electronic wave functions: Ab initio NOMO/MBPT and CC methods
journal, January 2003

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

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

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

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

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

Summary of gas phase acidity measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D (A—H) and electron affinities EA(A)
journal, January 1978

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

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

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

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

On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
journal, December 1966

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
journal, June 1993

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

An algebraic proof of generalized Wick theorem
journal, June 2010

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

Theory and application of explicitly correlated Gaussians
journal, May 2013