Automated Active Space Selection with Dipole Moments

[Image: see text] Multireference calculations can provide accurate information of systems with strong correlation, which have increasing importance in the development of new molecules and materials. However, selecting a suitable active space for multireference calculations is nontrivial, and the sel...

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Detalles Bibliográficos
Autores principales: Kaufold, Benjamin W., Chintala, Nithin, Pandeya, Pratima, Dong, Sijia S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10629219/
https://www.ncbi.nlm.nih.gov/pubmed/37040135
http://dx.doi.org/10.1021/acs.jctc.2c01128

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10629219/
https://www.ncbi.nlm.nih.gov/pubmed/37040135
http://dx.doi.org/10.1021/acs.jctc.2c01128

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