Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation

This is the data and associated new software required to run multi-state density-functional theory (MSDDFT) calculations by the GAMESS programme. Also, data and software needed to drive GAMESS based on output from the Gaussian-16 package is included. Sample input and output files are included, as we...

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Detalles Bibliográficos
Autores principales: Yang, Likun, Grofe, Adam, Reimers, Jeffrey R., Gao, Jiali
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2019
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6940705/
https://www.ncbi.nlm.nih.gov/pubmed/31909104
http://dx.doi.org/10.1016/j.dib.2019.104984
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author Yang, Likun
Grofe, Adam
Reimers, Jeffrey R.
Gao, Jiali
author_facet Yang, Likun
Grofe, Adam
Reimers, Jeffrey R.
Gao, Jiali
author_sort Yang, Likun
collection PubMed
description This is the data and associated new software required to run multi-state density-functional theory (MSDDFT) calculations by the GAMESS programme. Also, data and software needed to drive GAMESS based on output from the Gaussian-16 package is included. Sample input and output files are included, as well as Perl scripts and Fortran source code. A separate execution of the scripts is required to create the input specifications for each state to be included in the MSDFT, then after GAMESS is run more software is included to calculate the final state energies. The associated basic theory and results are described in “Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: the singdoublet and tripdoublet states of the ethylene cation” [1].
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spelling pubmed-69407052020-01-06 Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation Yang, Likun Grofe, Adam Reimers, Jeffrey R. Gao, Jiali Data Brief Chemistry This is the data and associated new software required to run multi-state density-functional theory (MSDDFT) calculations by the GAMESS programme. Also, data and software needed to drive GAMESS based on output from the Gaussian-16 package is included. Sample input and output files are included, as well as Perl scripts and Fortran source code. A separate execution of the scripts is required to create the input specifications for each state to be included in the MSDFT, then after GAMESS is run more software is included to calculate the final state energies. The associated basic theory and results are described in “Multistate density functional theory applied with 3 unpaired electrons in 3 orbitals: the singdoublet and tripdoublet states of the ethylene cation” [1]. Elsevier 2019-12-13 /pmc/articles/PMC6940705/ /pubmed/31909104 http://dx.doi.org/10.1016/j.dib.2019.104984 Text en © 2019 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Chemistry
Yang, Likun
Grofe, Adam
Reimers, Jeffrey R.
Gao, Jiali
Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title_full Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title_fullStr Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title_full_unstemmed Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title_short Source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
title_sort source code, input data, and sample output concerning the application of multistate density functional theory to the singdoublet and tripdoublet states of the ethylene cation
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6940705/
https://www.ncbi.nlm.nih.gov/pubmed/31909104
http://dx.doi.org/10.1016/j.dib.2019.104984
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