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, L; Grofe, A; Reimers, JR; Gao, J

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, L Grofe, A Reimers, JR

Gao, J

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Publication Type:: Journal Article
Citation:: Data in Brief, 2020, 28
Issue Date:: 2020-02-01

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Field	Value	Language
dc.contributor.author	Yang, L	en_US
dc.contributor.author	Grofe, A	en_US
dc.contributor.author	Reimers, JR https://orcid.org/0000-0001-5157-7422	en_US
dc.contributor.author	Gao, J	en_US
dc.date.available	2019-12-04	en_US
dc.date.issued	2020-02-01	en_US
dc.identifier.citation	Data in Brief, 2020, 28	en_US
dc.identifier.uri	http://hdl.handle.net/10453/138347
dc.description.abstract	© 2019 The Authors 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].	en_US
dc.relation.ispartof	Data in Brief	en_US
dc.relation.isbasedon	10.1016/j.dib.2019.104984	en_US
dc.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	en_US
dc.type	Journal Article
utslib.citation.volume	28	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney/Faculty of Science/School of Mathematical and Physical Sciences
utslib.copyright.status	open_access
pubs.publication-status	Published	en_US
pubs.volume	28	en_US

Abstract:

© 2019 The Authors 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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http://hdl.handle.net/10453/138347