Linear-Scaling Local Natural Orbital CCSD(T) Approach for Open-Shell Systems: Algorithms, Benchmarks, and Large-Scale Applications

[Image: see text] The extension of the highly optimized local natural orbital (LNO) coupled cluster (CC) with single-, double-, and perturbative triple excitations [LNO-CCSD(T)] method is presented for high-spin open-shell molecules based on restricted open-shell references. The techniques enabling...

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Detalles Bibliográficos
Autores principales: Szabó, P. Bernát, Csóka, József, Kállay, Mihály, Nagy, Péter R.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10687875/
https://www.ncbi.nlm.nih.gov/pubmed/37921429
http://dx.doi.org/10.1021/acs.jctc.3c00881

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10687875/
https://www.ncbi.nlm.nih.gov/pubmed/37921429
http://dx.doi.org/10.1021/acs.jctc.3c00881

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