Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

Brabec, Jiří; Bhaskaran-Nair, Kiran; Govind, Niranjan; Pittner, Jiří; Kowalski, Karol

doi:10.1063/1.4764355

Title: Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

Authors:

Brabec, Jiří ^[1]; Bhaskaran-Nair, Kiran ^[2]; Govind, Niranjan ^[2]; Pittner, Jiří ^[1]; Kowalski, Karol ^[2]

J. Heyrovský Institute of Physical Chemistry, v.v.i., Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague 8, Czech Republic
William R. Wiley Environmental Molecular Sciences Laboratory, Battelle, Pacific Northwest National Laboratory, K8-91, P.O.Box 999, Richland, Washington 99352, USA

Publication Date:: Mon Nov 05 00:00:00 EST 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1074842

Grant/Contract Number:: AC06-76RLO-1830

Resource Type:: Published Article

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 137 Journal Issue: 17; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Brabec, Jiří, Bhaskaran-Nair, Kiran, Govind, Niranjan, Pittner, Jiří, and Kowalski, Karol. Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.  United States: N. p., 2012. 
Web.  doi:10.1063/1.4764355.

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                    Brabec, Jiří, Bhaskaran-Nair, Kiran, Govind, Niranjan, Pittner, Jiří, & Kowalski, Karol. Communication: Application of state-specific multireference coupled cluster methods to core-level excitations.  United States.  https://doi.org/10.1063/1.4764355

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                    Brabec, Jiří, Bhaskaran-Nair, Kiran, Govind, Niranjan, Pittner, Jiří, and Kowalski, Karol. Mon .  
"Communication: Application of state-specific multireference coupled cluster methods to core-level excitations".  United States.  https://doi.org/10.1063/1.4764355.

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@article{osti_1074842,

  title        = {Communication: Application of state-specific multireference coupled cluster methods to core-level excitations},

  author       = {Brabec, Jiří and Bhaskaran-Nair, Kiran and Govind, Niranjan and Pittner, Jiří and Kowalski, Karol},

  abstractNote = {},

  doi          = {10.1063/1.4764355},

  journal      = {Journal of Chemical Physics},

  number       = 17,

  volume       = 137,

  place        = {United States},

  year         = {Mon Nov 05 00:00:00 EST 2012},

  month        = {Mon Nov 05 00:00:00 EST 2012}

}

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Title: Communication: Application of state-specific multireference coupled cluster methods to core-level excitations

Citation Formats

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states journal, January 2004

Property Evaluation Using the Two-Reference State-Universal Coupled-Cluster Method journal, October 1995

Self-Consistent-Field X α Cluster Method for Polyatomic Molecules and Solids journal, February 1972

K -shell excitation of the water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy journal, February 1993

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A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine journal, May 2008

Investigation of the energy and vibrational structure of the inner shell (1s)−1(π2p)1Π state of the nitrogen molecule by electron impact with high resolution journal, November 1977

Inner-shell spectroscopy by the Gaussian and augmented plane wave method journal, January 2007

A state-specific multi-reference coupled cluster formalism with molecular applications journal, May 1998

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal, August 2012

Theoretical study of the core-ionized and various core-excited and shake-up states of acetylene and ethylene by ab initio MRD-CI methods journal, February 1980

Correlation of molecular valence‐ and K ‐shell photoionization resonances with bond lengths journal, August 1989

Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory journal, September 1998

Theoretical core-level excitation spectra of N 2 and CO by a new polarisation propagator method journal, March 1985

Quantum Confinement and Fullerenelike Surface Reconstructions in Nanodiamonds journal, January 2003

Theoretical fine spectroscopy with symmetry adapted cluster–configuration interaction general-R method: First-row K-shell ionizations and their satellites journal, January 2005

Toward reliable density functional methods without adjustable parameters: The PBE0 model journal, April 1999

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene journal, June 1999

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

Characterization of hydrogen bond acceptor molecules at the water surface using near-edge x-ray absorption fine-structure spectroscopy and density functional theory journal, February 2002

Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines journal, November 2006

All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2 journal, December 1977

Erratum: “Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” [J. Chem. Phys. 120, 8632 (2004)] journal, March 2006

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions journal, January 1980

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties journal, January 1988

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water journal, May 2004

Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations journal, May 2008

Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method journal, February 2006

Strategies to vectorize conventional SCF-Cl algorithms journal, September 1987

Detailed study of pyridine at the C 1 s and N 1 s ionization thresholds: The influence of the vibrational fine structure journal, October 2001

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations journal, September 2010

Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method journal, May 1995

Relativistic regular two‐component Hamiltonians journal, September 1993

Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem journal, January 2009

Theoretical approaches to x-ray absorption fine structure journal, July 2000

Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water journal, July 2012

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters journal, May 1994

New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
journal, January 2004

Property Evaluation Using the Two-Reference State-Universal Coupled-Cluster Method
journal, October 1995

Self-Consistent-Field $X α$ Cluster Method for Polyatomic Molecules and Solids
journal, February 1972

K -shell excitation of the water, ammonia, and methane molecules using high-resolution photoabsorption spectroscopy
journal, February 1993

Chemical bonding on surfaces probed by X-ray emission spectroscopy and density functional theory
journal, October 2004

A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
journal, May 2008

Investigation of the energy and vibrational structure of the inner shell (1s)−1(π2p)1Π state of the nitrogen molecule by electron impact with high resolution
journal, November 1977

Inner-shell spectroscopy by the Gaussian and augmented plane wave method
journal, January 2007

A state-specific multi-reference coupled cluster formalism with molecular applications
journal, May 1998

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012

Theoretical study of the core-ionized and various core-excited and shake-up states of acetylene and ethylene by ab initio MRD-CI methods
journal, February 1980

Correlation of molecular valence‐ and K ‐shell photoionization resonances with bond lengths
journal, August 1989

Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory
journal, September 1998

Theoretical core-level excitation spectra of N ₂ and CO by a new polarisation propagator method
journal, March 1985

Quantum Confinement and Fullerenelike Surface Reconstructions in Nanodiamonds
journal, January 2003

Theoretical fine spectroscopy with symmetry adapted cluster–configuration interaction general-R method: First-row K-shell ionizations and their satellites
journal, January 2005

Toward reliable density functional methods without adjustable parameters: The PBE0 model
journal, April 1999

Assessment of the single-root multireference Brillouin–Wigner coupled- cluster method: Test calculations on CH2, SiH2, and twisted ethylene
journal, June 1999

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

Characterization of hydrogen bond acceptor molecules at the water surface using near-edge x-ray absorption fine-structure spectroscopy and density functional theory
journal, February 2002

Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines
journal, November 2006

All-electron CI calculations for core-ionized, core-valence excited and shake-up states of N2
journal, December 1977

Erratum: “Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water” [J. Chem. Phys. 120, 8632 (2004)]
journal, March 2006

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties
journal, January 1988

Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water
journal, May 2004

Noniterative corrections to equation-of-motion coupled-cluster excited state energies based on the reduced method of moments of coupled cluster equations
journal, May 2008

Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method
journal, February 2006

Strategies to vectorize conventional SCF-Cl algorithms
journal, September 1987

Detailed study of pyridine at the C 1 s and N 1 s ionization thresholds: The influence of the vibrational fine structure
journal, October 2001

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010

Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method
journal, May 1995

Relativistic regular two‐component Hamiltonians
journal, September 1993

Gaussian Basis Set and Planewave Relativistic Spin−Orbit Methods in NWChem
journal, January 2009

Theoretical approaches to x-ray absorption fine structure
journal, July 2000

Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water
journal, July 2012

Direct, atomic orbital, static exchange calculations of photoabsorption spectra of large molecules and clusters
journal, May 1994