Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin

doi:10.1063/1.5056181

Title: Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

Abstract

In our recent publication, we incorrectly stated some of the CIS and TDDFT k-edge excitations. Specifically the errors were in the CIS k-edge for all molecules except C2N2 and C2H6 and the TDDFT k-edge for only C2H2, N2, CO2 O, F2, and C2H2, all of which are shown in Table II of the original paper. A corrected version of that table can be found below. This changes our results slightly in that the RMSEs of the CIS and the TDDFT results are slightly reduced, but it does not change the primary conclusion that NOCIS is a promising method for calculating core excitations though it lacks dynamical correlation. (Table Presented).

Authors:

Oosterbaan, Katherine J. ^[1]; White, Alec F. ^[1];

^[1]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Sun Oct 07 00:00:00 EDT 2018

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

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1605220

Alternate Identifier(s):: OSTI ID: 1475094

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 149; Journal Issue: 13; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)].  United States: N. p., 2018. 
Web.  doi:10.1063/1.5056181.

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                    Oosterbaan, Katherine J., White, Alec F., & Head-Gordon, Martin. Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)].  United States.  https://doi.org/10.1063/1.5056181

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                    Oosterbaan, Katherine J., White, Alec F., and Head-Gordon, Martin. Sun .  
"Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]".  United States.  https://doi.org/10.1063/1.5056181.  https://www.osti.gov/servlets/purl/1605220.

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@article{osti_1605220,

  title        = {Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]},

  author       = {Oosterbaan, Katherine J. and White, Alec F. and Head-Gordon, Martin},

  abstractNote = {In our recent publication, we incorrectly stated some of the CIS and TDDFT k-edge excitations. Specifically the errors were in the CIS k-edge for all molecules except C2N2 and C2H6 and the TDDFT k-edge for only C2H2, N2, CO2 O, F2, and C2H2, all of which are shown in Table II of the original paper. A corrected version of that table can be found below. This changes our results slightly in that the RMSEs of the CIS and the TDDFT results are slightly reduced, but it does not change the primary conclusion that NOCIS is a promising method for calculating core excitations though it lacks dynamical correlation. (Table Presented).},

  doi          = {10.1063/1.5056181},

  journal      = {Journal of Chemical Physics},

  number       = 13,

  volume       = 149,

  place        = {United States},

  year         = {Sun Oct 07 00:00:00 EDT 2018},

  month        = {Sun Oct 07 00:00:00 EDT 2018}

}

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Works referenced in this record:

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Tronc, M.; King, G. C.; Read, F. H.
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Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
journal, July 2018

Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin
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Inner shell electron energy loss studies of HCN and C2N2
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Works referencing / citing this record:

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges
journal, August 2019

Frati, Federica; de Groot, Frank; Cerezo, Javier
The Journal of Chemical Physics, Vol. 151, Issue 6
DOI: 10.1063/1.5097650

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Title: Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]

Abstract

Citation Formats

Carbon K-shell excitation in small molecules by high-resolution electron impact journal, January 1979

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

Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact journal, January 1977

K-shell excitation of HF and F 2 studied by electron energy-loss spectroscopy journal, November 1981

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

Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states journal, July 2018

Inner shell electron energy loss studies of HCN and C2N2 journal, March 1979

K -shell photoabsorption coefficients of O 2 , C O 2 , CO, and N 2 O journal, September 1979

Nitrogen K-shell excitation in N 2 , NO and N 2 O by high-resolution electron energy-loss spectroscopy journal, March 1980

Resonant photofragmentation of methanol at the carbon and oxygen K-edge by high-resolution ion-yield spectroscopy journal, January 1999

Carbon and oxygen K-edge photoionization of the CO molecule journal, September 1990

High-resolution K -shell photoabsorption in formaldehyde journal, October 1992

K-shell excitation spectra of CO, N2 and O2 journal, January 1980

Fine structure above the carbon K-edge in methane and in the fluoromethanes journal, March 1978

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges journal, August 2019

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

Carbon K-shell excitation of C2H2, C2H4, C2H6 and C6H6 by 2.5 keV electron impact
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K-shell excitation of HF and F ₂ studied by electron energy-loss spectroscopy
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Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states
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Fine structure above the carbon K-edge in methane and in the fluoromethanes
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