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

Internet

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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