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Title: Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI

Authors:
 [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [4] ; ORCiD logo [5] ;  [1]
  1. Department of Chemistry, Missouri University of Science and Technology, Rolla, Missouri 65409, USA
  2. Department of Chemistry, Kyoto University, Kyoto, Japan
  3. Departamento de Física, Universidade Federal do Espírito Santo, Vitória 29075-910, Espírito Santo, Brazil
  4. Departamento de Química, Instituto Tecnológico de Aeronáutica, São José dos Campos, 12.228-900 São Paulo, Brazil
  5. School of Pharmaceutical Science and Technology, Tianjin University, Tianjin 300072, People’s Republic of China, Institute for Theoretical Chemistry, University of Vienna, Währingerstrasse 17, A-1090 Vienna, Austria
Publication Date:
Grant/Contract Number:
SC0010616
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 147 Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1378819

Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, and Dawes, Richard. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. United States: N. p., Web. doi:10.1063/1.4990673.
Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, & Dawes, Richard. Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI. United States. doi:10.1063/1.4990673.
Powell, Andrew D., Dattani, Nikesh S., Spada, Rene F. K., Machado, Francisco B. C., Lischka, Hans, and Dawes, Richard. 2017. "Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI". United States. doi:10.1063/1.4990673.
@article{osti_1378819,
title = {Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI},
author = {Powell, Andrew D. and Dattani, Nikesh S. and Spada, Rene F. K. and Machado, Francisco B. C. and Lischka, Hans and Dawes, Richard},
abstractNote = {},
doi = {10.1063/1.4990673},
journal = {Journal of Chemical Physics},
number = 9,
volume = 147,
place = {United States},
year = {2017},
month = {9}
}

Works referenced in this record:

General atomic and molecular electronic structure system
journal, November 1993
  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112