Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty

Some initial instructions for the Quanty4RIXS program written in MATLAB(®) are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartre...

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Autores principales: Zimmermann, Patric, Green, Robert J., Haverkort, Maurits W., de Groot, Frank M. F.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2018
Materias:
Computer Programs
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5929360/
https://www.ncbi.nlm.nih.gov/pubmed/29714203
http://dx.doi.org/10.1107/S1600577518004058
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author Zimmermann, Patric
Green, Robert J.
Haverkort, Maurits W.
de Groot, Frank M. F.
author_facet Zimmermann, Patric
Green, Robert J.
Haverkort, Maurits W.
de Groot, Frank M. F.
author_sort Zimmermann, Patric
collection PubMed
description Some initial instructions for the Quanty4RIXS program written in MATLAB(®) are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.
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spelling pubmed-59293602018-05-11 Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty Zimmermann, Patric Green, Robert J. Haverkort, Maurits W. de Groot, Frank M. F. J Synchrotron Radiat Computer Programs Some initial instructions for the Quanty4RIXS program written in MATLAB(®) are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts. International Union of Crystallography 2018-05-01 /pmc/articles/PMC5929360/ /pubmed/29714203 http://dx.doi.org/10.1107/S1600577518004058 Text en © Patric Zimmermann et al. 2018 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.http://creativecommons.org/licenses/by/2.0/uk/
spellingShingle Computer Programs
Zimmermann, Patric
Green, Robert J.
Haverkort, Maurits W.
de Groot, Frank M. F.
Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title_full Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title_fullStr Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title_full_unstemmed Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title_short Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
title_sort quanty4rixs: a program for crystal field multiplet calculations of rixs and rixs–mcd spectra using quanty
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5929360/
https://www.ncbi.nlm.nih.gov/pubmed/29714203
http://dx.doi.org/10.1107/S1600577518004058
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