Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism

In this paper, we have made a systematic study of partial fourth order perturbative schemes due to triples to compute the ionization potential within Fock-space multi-reference coupled-cluster theory. In particular, we have obtained computationally less expensive correlation schemes due to fourth or...

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Detalles Bibliográficos
Autores principales: Basumallick, Suhita, Pal, Sourav, Putz, Mihai V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504140/
https://www.ncbi.nlm.nih.gov/pubmed/32867298
http://dx.doi.org/10.3390/ijms21176199

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504140/
https://www.ncbi.nlm.nih.gov/pubmed/32867298
http://dx.doi.org/10.3390/ijms21176199

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