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:
-
- Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Publication Date:
- 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.
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
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.
@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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- Frati, Federica; de Groot, Frank; Cerezo, Javier
- The Journal of Chemical Physics, Vol. 151, Issue 6