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

Likun Yang; Adam Grofe; Jeffrey R. Reimers; Jiali Gao

doi:10.1016/j.dib.2019.104984

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

Likun Yang, Adam Grofe, Jeffrey R. Reimers, Jiali Gao

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

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].

Original language	English (US)
Article number	104984
Journal	Data in Brief
Volume	28
DOIs	https://doi.org/10.1016/j.dib.2019.104984
State	Published - Feb 2020

Bibliographical note

Funding Information:
We thank the National Natural Science Foundation of China for supporting this research under grants 11674212 and 91541124 , and the Ministry of Science and Technology under grant 2018YFB0203400 .

Publisher Copyright:
© 2019 The Authors

Keywords

Multi-state density functional theory
Open shell
Spin contamination

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10.1016/j.dib.2019.104984

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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",

abstract = "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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AU - Grofe, Adam

AU - Reimers, Jeffrey R.

AU - Gao, Jiali

N1 - Funding Information: We thank the National Natural Science Foundation of China for supporting this research under grants 11674212 and 91541124 , and the Ministry of Science and Technology under grant 2018YFB0203400 . Publisher Copyright: © 2019 The Authors

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N2 - 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].

AB - 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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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

Abstract

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