Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

White, Alec F.; Epifanovsky, Evgeny; McCurdy, C. William; Head-Gordon, Martin

doi:10.1063/1.4986950

Title: Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

Abstract

The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N ₂ ^- , CO^- , CO ₂ ^- , and CH₂ O ^- . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies. Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.

Authors:

White, Alec F. ^[1]; Epifanovsky, Evgeny ^[2];

^[3]; Head-Gordon, Martin ^[1]

Univ. of California, Berkeley, CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Q-Chem, Inc., Pleasanton, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Division; Univ. of California, Davis, CA (United States). Dept. of Chemistry

Publication Date:: Wed Jun 21 00:00:00 EDT 2017

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

OSTI Identifier:: 1379891

Alternate Identifier(s):: OSTI ID: 1364667

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 146; Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats


                    White, Alec F., Epifanovsky, Evgeny, McCurdy, C. William, and Head-Gordon, Martin. Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4986950.

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                    White, Alec F., Epifanovsky, Evgeny, McCurdy, C. William, & Head-Gordon, Martin. Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering.  United States.  https://doi.org/10.1063/1.4986950

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                    White, Alec F., Epifanovsky, Evgeny, McCurdy, C. William, and Head-Gordon, Martin. Wed .  
"Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering".  United States.  https://doi.org/10.1063/1.4986950.  https://www.osti.gov/servlets/purl/1379891.

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@article{osti_1379891,

  title        = {Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering},

  author       = {White, Alec F. and Epifanovsky, Evgeny and McCurdy, C. William and Head-Gordon, Martin},

  abstractNote = {The method of complex basis functions is applied to molecular resonances at correlated levels of theory. Møller-Plesset perturbation theory at second order and equation-of-motion electron attachment coupled-cluster singles and doubles (EOM-EA-CCSD) methods based on a non-Hermitian self-consistent-field reference are used to compute accurate Siegert energies for shape resonances in small molecules including N 2 - , CO - , CO 2 - , and CH 2 O - . Analytic continuation of complex θ-trajectories is used to compute Siegert energies, and the θ-trajectories of energy differences are found to yield more consistent results than those of total energies. Furthermore, the ability of such methods to accurately compute complex potential energy surfaces is investigated, and the possibility of using EOM-EA-CCSD for Feshbach resonances is explored in the context of e-helium scattering.},

  doi          = {10.1063/1.4986950},

  journal      = {Journal of Chemical Physics},

  number       = 23,

  volume       = 146,

  place        = {United States},

  year         = {Wed Jun 21 00:00:00 EDT 2017},

  month        = {Wed Jun 21 00:00:00 EDT 2017}

}

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Bound and continuum-embedded states of cyanopolyyne anions
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Skomorowski, Wojciech; Gulania, Sahil; Krylov, Anna I.
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Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions
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Hernández Vera, Mario; Jagau, Thomas-C.
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A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry
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Thompson, Travis H.; Ochsenfeld, Christian; Jagau, Thomas-C.
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Zhang, Song Bin; Xie, Xiao Tao; Wang, Jian Guo
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Feshbach projection XMCQDPT2 model for metastable electronic states
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Kunitsa, Alexander A.; Bravaya, Ksenia B.
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Title: Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

Abstract

Citation Formats

Equation-of-motion coupled-cluster method for the study of shape resonance journal, June 2012

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks journal, July 2014

The Hermitian representation of the complex-rotation method and its application to the 1s2s 2 2 S resonance of He - journal, January 1991

Calculation of resonance energies and widths using the complex absorbing potential method journal, December 1993

An efficient combination of computational techniques for investigating electronic resonance states in molecules journal, October 2001

Investigation of 2 P Be − Shape Resonances Using a Quadratically Convergent Complex Multiconfigurational Self-Consistent Field Method † journal, December 2008

New approach to the one-particle Green's function for finite Fermi systems journal, September 1983

Calculation of S -matrix poles by means of analytic continuation in the coupling constant: Application to the 2 Π g state of N 2 − journal, September 2010

Implementation of exterior complex scaling in B-splines to solve atomic and molecular collision problems journal, February 2004

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal, February 1982

Resonance state energies and lifetimes via analytic continuation of stabilization graphs journal, April 1986

Nuclear dynamics in resonant electron-molecule scattering beyond the local approximation: Vibrational excitation and dissociative attachment in H 2 and D 2 journal, July 1985

Reflection-free complex absorbing potential for electronic structure calculations: Feshbach type autoionization resonance of Helium journal, October 2006

Complex coordinate rotation of the electron propagator journal, September 1980

Extension of the Method of Complex Basis Functions to Molecular Resonances journal, November 1978

The 2Πg shape resonance of acetylene anion: an investigation with the RAC method journal, July 2016

Complex Kohn variational method: Application to low-energy electron-molecule collisions journal, May 1988

Nuclear dynamics in resonant electron-molecule scattering beyond the local approximation: The 2.3-eV shape resonance in N 2 journal, September 1983

Resonance states by the generalized complex variational method journal, October 1982

Complex coordinate calculations on autoionizing states of HeH and H2 journal, May 1999

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

Short-range stabilizing potential for computing energies and lifetimes of temporary anions with extrapolation methods journal, January 2015

Application of complex coordinate SCF techniques to a molecular shape resonance: The 2 Π g state of N 2 − journal, December 1980

First-Principles Calculations of the Energy and Width of the 2 A u Shape Resonance in p -Benzoquinone: A Gateway State for Electron Transfer journal, March 2015

Complex potential-energy function for the Σ u + 2 shape resonance state of H 2 − at the self-consistent-field level journal, May 1982

Electron–molecule collision calculations using the R-matrix method journal, June 2010

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties journal, February 1994

Electron-atom scattering resonances: Complex-scaled multiconfigurational spin-tensor electron propagator method for B − shape resonances journal, June 2015

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions journal, August 2015

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC–CI Method journal, February 2016

On the possibility of analytically continuing stabilization graphs to determine resonance positions and widths accurately journal, January 1983

Feshbach resonances in electron–molecule scattering by the complex multiconfiguration SCF and configuration interaction procedures: The 1 Σ + g autoionizing states of H 2 journal, October 1985

Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling journal, September 1998

A class of analytic perturbations for one-body Schrödinger Hamiltonians journal, December 1971

A purely L 2 method for calculating resonance widths journal, April 1978

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances journal, August 2014

Spectral properties of many-body Schrödinger operators with dilatation-analytic interactions journal, December 1971

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations journal, July 2013

Variational calculations of resonant states of H 2 - journal, November 1978

Resonant States of H 2 − journal, September 1967

The definition of molecular resonance curves by the method of exterior complex scaling journal, April 1979

Reflection-free complex absorbing potential for electronic structure calculations: Feshbach-type autoionization resonances of molecules journal, July 2007

High-resolution measurement of the helium 1 s 2 s 2 S 2 resonance profile journal, May 1981

Application of higher order decouplings of the dilated electron propagator to 2Π CO−, 2Πg N2− and 2Πg C2H2− shape resonances journal, September 2001

Potential energy curve of the X 2 Sigma u + resonance state of F 2 - computed by CAP/CI journal, September 1999

On a simple way to calculate electronic resonances for polyatomic molecules journal, November 2015

Equation of motion coupled cluster method for electron attachment journal, March 1995

Electron- scattering resonances as a function of bond length journal, February 1998

Conversion of bound states to resonances with changing internuclear distance in molecular anions journal, September 1983

Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics journal, October 1982

The 2B1 shape resonance in electron-formaldehyde scattering: an investigation using the dilated electron propagator method journal, October 1998

Highly-excited double Rydberg states of He - journal, November 1983

Restricted Møller—Plesset theory for open-shell molecules journal, November 1991

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples journal, March 2013

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Stabilization Method of Calculating Resonance Energies: Model Problem journal, April 1970

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Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space journal, May 2008

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Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model journal, April 2001

Complex-coordinate method.II. Resonance calculations with correlated target-state wave functions journal, December 1978

Autoionizing states of H 2 and H 2 − using the complex-scaling method journal, September 1979

Efficient method to perform CAP/CI calculations for temporary anions journal, January 2001

Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N 2 , C 2 H 2 , C 2 H 4 , and C 6 H 6 journal, February 2014

Cross sections for resonant vibrational excitation of N 2 by electron impact journal, March 1981

Cusps, θ trajectories, and the complex virial theorem journal, April 1981

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

Iterative approach to the Schwinger variational principle for electron-molecule collisions journal, August 1980

Coupled cluster methods for autoionisation resonances journal, July 2014

Resonances in Electron Impact on Diatomic Molecules journal, July 1973

Determination of the Resonance Energy and Width of the 2 B 2g Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant journal, April 2014

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Core-excited and shape resonances of uracil journal, January 2016

Low-energy electron collisions with formaldehyde: interference phenomena in the differential vibrational excitation cross section journal, January 1986

Complex absorbing potentials in the framework of electron propagator theory. I. General formalism journal, September 2002

Equation-of-motion coupled-cluster method for the study of shape resonance
journal, June 2012

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks
journal, July 2014

The Hermitian representation of the complex-rotation method and its application to the 1s2s ² ² S resonance of He ^-
journal, January 1991

Calculation of resonance energies and widths using the complex absorbing potential method
journal, December 1993

An efficient combination of computational techniques for investigating electronic resonance states in molecules
journal, October 2001

Investigation of ² P Be ⁻ Shape Resonances Using a Quadratically Convergent Complex Multiconfigurational Self-Consistent Field Method ^†
journal, December 2008

New approach to the one-particle Green's function for finite Fermi systems
journal, September 1983

Calculation of $S$ -matrix poles by means of analytic continuation in the coupling constant: Application to the $^{2} Π_{g}$ state of $N_{2}^{-}$
journal, September 2010

Implementation of exterior complex scaling in B-splines to solve atomic and molecular collision problems
journal, February 2004

A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982

Resonance state energies and lifetimes via analytic continuation of stabilization graphs
journal, April 1986

Nuclear dynamics in resonant electron-molecule scattering beyond the local approximation: Vibrational excitation and dissociative attachment in $H_{2}$ and $D_{2}$
journal, July 1985

Reflection-free complex absorbing potential for electronic structure calculations: Feshbach type autoionization resonance of Helium
journal, October 2006

Complex coordinate rotation of the electron propagator
journal, September 1980

Extension of the Method of Complex Basis Functions to Molecular Resonances
journal, November 1978

The 2Πg shape resonance of acetylene anion: an investigation with the RAC method
journal, July 2016

Complex Kohn variational method: Application to low-energy electron-molecule collisions
journal, May 1988

Nuclear dynamics in resonant electron-molecule scattering beyond the local approximation: The 2.3-eV shape resonance in $N_{2}$
journal, September 1983

Resonance states by the generalized complex variational method
journal, October 1982

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journal, May 1999

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journal, September 2014

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journal, January 2015

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journal, December 1980

First-Principles Calculations of the Energy and Width of the ² A _u Shape Resonance in p -Benzoquinone: A Gateway State for Electron Transfer
journal, March 2015

Complex potential-energy function for the ${}^{2}Σ_{u}^{+}$ shape resonance state of $H_{2}^{-}$ at the self-consistent-field level
journal, May 1982

Electron–molecule collision calculations using the R-matrix method
journal, June 2010

Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
journal, February 1994

Electron-atom scattering resonances: Complex-scaled multiconfigurational spin-tensor electron propagator method for $B^{-} shape$ resonances
journal, June 2015

Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions
journal, August 2015

Low-Lying π* Resonances of Standard and Rare DNA and RNA Bases Studied by the Projected CAP/SAC–CI Method
journal, February 2016

On the possibility of analytically continuing stabilization graphs to determine resonance positions and widths accurately
journal, January 1983

Feshbach resonances in electron–molecule scattering by the complex multiconfiguration SCF and configuration interaction procedures: The ¹ Σ ⁺ _g autoionizing states of H ₂
journal, October 1985

Quantum theory of resonances: calculating energies, widths and cross-sections by complex scaling
journal, September 1998

A class of analytic perturbations for one-body Schrödinger Hamiltonians
journal, December 1971

A purely L ² method for calculating resonance widths
journal, April 1978

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances
journal, August 2014

Spectral properties of many-body Schrödinger operators with dilatation-analytic interactions
journal, December 1971

New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
journal, July 2013

Variational calculations of resonant states of H ₂ ^-
journal, November 1978

Resonant States of H ₂ ⁻
journal, September 1967

The definition of molecular resonance curves by the method of exterior complex scaling
journal, April 1979

Reflection-free complex absorbing potential for electronic structure calculations: Feshbach-type autoionization resonances of molecules
journal, July 2007

High-resolution measurement of the helium $1 s 2 s^{2} {}^{2}S$ resonance profile
journal, May 1981

Application of higher order decouplings of the dilated electron propagator to 2Π CO−, 2Πg N2− and 2Πg C2H2− shape resonances
journal, September 2001

Potential energy curve of the X ² Sigma _u ⁺ resonance state of F ₂ ^- computed by CAP/CI
journal, September 1999

On a simple way to calculate electronic resonances for polyatomic molecules
journal, November 2015

Equation of motion coupled cluster method for electron attachment
journal, March 1995

Electron- scattering resonances as a function of bond length
journal, February 1998

Conversion of bound states to resonances with changing internuclear distance in molecular anions
journal, September 1983

Complex Coordinates in the Theory of Atomic and Molecular Structure and Dynamics
journal, October 1982

The 2B1 shape resonance in electron-formaldehyde scattering: an investigation using the dilated electron propagator method
journal, October 1998

Highly-excited double Rydberg states of He ^-
journal, November 1983

Restricted Møller—Plesset theory for open-shell molecules
journal, November 1991

Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
journal, March 2013

Second-order calculation on the doublet Pi CO shape resonance
journal, March 1985

Stabilization Method of Calculating Resonance Energies: Model Problem
journal, April 1970

Obtaining positions and widths of scattering resonances from a complex multiconfigurational self-consistent field state using the M ₁ method
journal, January 2009

Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space
journal, May 2008

Ab initio calculation of energies and lifetimes of metastable dianions: The C22− resonance
journal, April 2000

Stabilizing potentials in bound state analytic continuation methods for electronic resonances in polyatomic molecules
journal, January 2017

Calculation of the discrete component of resonance states in negative ions by variation of nuclear charges
journal, February 1985

Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
journal, April 2001

Complex-coordinate method.II. Resonance calculations with correlated target-state wave functions
journal, December 1978

Autoionizing states of $H_{2}$ and $H_{2}^{-}$ using the complex-scaling method
journal, September 1979

Efficient method to perform CAP/CI calculations for temporary anions
journal, January 2001

Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State Anions of N ₂ , C ₂ H ₂ , C ₂ H ₄ , and C ₆ H ₆
journal, February 2014

Cross sections for resonant vibrational excitation of $N_{2}$ by electron impact
journal, March 1981

Cusps, θ trajectories, and the complex virial theorem
journal, April 1981

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

Iterative approach to the Schwinger variational principle for electron-molecule collisions
journal, August 1980

Coupled cluster methods for autoionisation resonances
journal, July 2014

Resonances in Electron Impact on Diatomic Molecules
journal, July 1973

Determination of the Resonance Energy and Width of the ² B _2g Shape Resonance of Ethylene with the Method of Analytical Continuation in the Coupling Constant
journal, April 2014

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

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journal, January 2016

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journal, January 1986

Complex absorbing potentials in the framework of electron propagator theory. I. General formalism
journal, September 2002

Analysis of the first Feshbach resonances in electron collisions in rare gases
journal, April 1993

Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the Πg2 resonance state of N2−
journal, December 2006

Two-photon double ionization of H ₂ at 30 eV using exterior complex scaling
journal, June 2009