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Title: Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Department of Chemistry, University of California, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  2. Department of Chemistry, University of California, Berkeley, California 94720, USA, Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Department of Physics, University of California, Berkeley, California 94720, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1669163
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 153 Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Hait, Diptarka, Haugen, Eric A., Yang, Zheyue, Oosterbaan, Katherine J., Leone, Stephen R., and Head-Gordon, Martin. Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations. United States: N. p., 2020. Web. doi:10.1063/5.0018833.
Hait, Diptarka, Haugen, Eric A., Yang, Zheyue, Oosterbaan, Katherine J., Leone, Stephen R., & Head-Gordon, Martin. Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations. United States. doi:10.1063/5.0018833.
Hait, Diptarka, Haugen, Eric A., Yang, Zheyue, Oosterbaan, Katherine J., Leone, Stephen R., and Head-Gordon, Martin. Wed . "Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations". United States. doi:10.1063/5.0018833.
@article{osti_1669163,
title = {Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations},
author = {Hait, Diptarka and Haugen, Eric A. and Yang, Zheyue and Oosterbaan, Katherine J. and Leone, Stephen R. and Head-Gordon, Martin},
abstractNote = {},
doi = {10.1063/5.0018833},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 153,
place = {United States},
year = {2020},
month = {10}
}

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