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

Research output: Contribution to journalArticlepeer-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 languageEnglish (US)
Article number104984
JournalData in Brief
Volume28
DOIs
StatePublished - 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 .

Keywords

  • Multi-state density functional theory
  • Open shell
  • Spin contamination

PubMed: MeSH publication types

  • Journal Article

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