Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 27, Pages 2180-2185Publisher
WILEY
DOI: 10.1002/jcc.23028
Keywords
ORCA; DFT; Matlab; X-ray absorption spectroscopy; X-ray emission spectroscopy
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Funding
- Cornell University
- Max Planck Society
- Sloan Foundation
- National Council of Science and Technology in Mexico (CONACyT)
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MOAnalyzer, a Matlab-based program, has been developed to facilitate the analysis of density functional theory output files from ORCA. The program allows the user to define fragments within a molecule and then provides information on the contribution of each fragment to the molecular orbitals based on the Loewdin population analysis. Correlations to spectroscopy (X-ray absorption and X-ray emission) are also obtained, and the resulting information can be visualized in tables or MO diagrams. (c) 2012 Wiley Periodicals, Inc.
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