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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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
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author Basumallick, Suhita
Pal, Sourav
Putz, Mihai V.
author_facet Basumallick, Suhita
Pal, Sourav
Putz, Mihai V.
author_sort Basumallick, Suhita
collection PubMed
description 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 order triples. Prototype examples have been considered to explore the efficacy of the approximate methods mentioned, while the bondonic formalism supporting the bonding phenomenology is also respectively for the first time here advanced.
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spelling pubmed-75041402020-09-24 Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism Basumallick, Suhita Pal, Sourav Putz, Mihai V. Int J Mol Sci Article 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 order triples. Prototype examples have been considered to explore the efficacy of the approximate methods mentioned, while the bondonic formalism supporting the bonding phenomenology is also respectively for the first time here advanced. MDPI 2020-08-27 /pmc/articles/PMC7504140/ /pubmed/32867298 http://dx.doi.org/10.3390/ijms21176199 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Basumallick, Suhita
Pal, Sourav
Putz, Mihai V.
Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title_full Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title_fullStr Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title_full_unstemmed Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title_short Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
title_sort fock-space coupled cluster theory: systematic study of partial fourth order triples schemes for ionization potential and comparison with bondonic formalism
topic Article
url 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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AT putzmihaiv fockspacecoupledclustertheorysystematicstudyofpartialfourthordertriplesschemesforionizationpotentialandcomparisonwithbondonicformalism

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