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Title: Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Authors:
 [1];  [2]
  1. NRI, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan
  2. Department of Chemistry and Ames Laboratory, US-DOE, Iowa State University, Ames, Iowa 50011, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1228571
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 12; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Fedorov, Dmitri G., and Zahariev, Federico. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. United States: N. p., 2015. Web. doi:10.1063/1.4915068.
Fedorov, Dmitri G., & Zahariev, Federico. Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method. United States. doi:10.1063/1.4915068.
Fedorov, Dmitri G., and Zahariev, Federico. Mon . "Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method". United States. doi:10.1063/1.4915068.
@article{osti_1228571,
title = {Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method},
author = {Fedorov, Dmitri G. and Zahariev, Federico},
abstractNote = {},
doi = {10.1063/1.4915068},
journal = {The Journal of Chemical Physics},
number = 12,
volume = 142,
place = {United States},
year = {Mon Mar 23 00:00:00 EDT 2015},
month = {Mon Mar 23 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1063/1.4915068

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

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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