Cluster perturbation theory. VIII. First order properties for a coupled cluster state

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Standard

Cluster perturbation theory. VIII. First order properties for a coupled cluster state. / Hillers-Bendtsen, Andreas Erbs; Høyer, Nicolai Machholdt; Kjeldal, Frederik Ørsted; Mikkelsen, Kurt V.; Olsen, Jeppe; Jørgensen, Poul.

I: Journal of Chemical Physics, Bind 157, Nr. 2, 024108, 2022.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Hillers-Bendtsen, AE, Høyer, NM, Kjeldal, FØ, Mikkelsen, KV, Olsen, J & Jørgensen, P 2022, 'Cluster perturbation theory. VIII. First order properties for a coupled cluster state', Journal of Chemical Physics, bind 157, nr. 2, 024108. https://doi.org/10.1063/5.0082585

APA

Hillers-Bendtsen, A. E., Høyer, N. M., Kjeldal, F. Ø., Mikkelsen, K. V., Olsen, J., & Jørgensen, P. (2022). Cluster perturbation theory. VIII. First order properties for a coupled cluster state. Journal of Chemical Physics, 157(2), [024108]. https://doi.org/10.1063/5.0082585

Vancouver

Hillers-Bendtsen AE, Høyer NM, Kjeldal FØ, Mikkelsen KV, Olsen J, Jørgensen P. Cluster perturbation theory. VIII. First order properties for a coupled cluster state. Journal of Chemical Physics. 2022;157(2). 024108. https://doi.org/10.1063/5.0082585

Author

Hillers-Bendtsen, Andreas Erbs ; Høyer, Nicolai Machholdt ; Kjeldal, Frederik Ørsted ; Mikkelsen, Kurt V. ; Olsen, Jeppe ; Jørgensen, Poul. / Cluster perturbation theory. VIII. First order properties for a coupled cluster state. I: Journal of Chemical Physics. 2022 ; Bind 157, Nr. 2.

Bibtex

@article{96fcc86103e8490fab230609c37bb240,
title = "Cluster perturbation theory. VIII. First order properties for a coupled cluster state",
abstract = "We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). We have determined CP FOP series where FOPs are determined as a first energy derivative and also where the FOPs are determined as a generalized expectation value of the external perturbation operator over the coupled cluster state and its biorthonormal multiplier state. For S(D) orbital excitation spaces, we find that the CP series for FOPs that are determined as a first derivative, in general, in second order have errors of a few percent in the singles and doubles correlation contribution relative to the targeted coupled cluster (CC) results. For a SD(T) orbital excitation space, we find that the CP series for FOPs determined as a generalized expectation value in second order have errors of about ten percent in the triples correlation contribution relative to the targeted CC results. These second order models, therefore, constitute viable alternatives for determining high quality FOPs. Published under an exclusive license by AIP Publishing.",
keywords = "CONFIGURATION-INTERACTION, EXCITATION-ENERGIES, RESPONSE FUNCTIONS, DOUBLES MODEL, BASIS-SETS, EQUATION, DERIVATIVES, SINGLES, CONVERGENCE, GRADIENTS",
author = "Hillers-Bendtsen, {Andreas Erbs} and H{\o}yer, {Nicolai Machholdt} and Kjeldal, {Frederik {\O}rsted} and Mikkelsen, {Kurt V.} and Jeppe Olsen and Poul J{\o}rgensen",
year = "2022",
doi = "10.1063/5.0082585",
language = "English",
volume = "157",
journal = "The Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "2",

}

RIS

TY - JOUR

T1 - Cluster perturbation theory. VIII. First order properties for a coupled cluster state

AU - Hillers-Bendtsen, Andreas Erbs

AU - Høyer, Nicolai Machholdt

AU - Kjeldal, Frederik Ørsted

AU - Mikkelsen, Kurt V.

AU - Olsen, Jeppe

AU - Jørgensen, Poul

PY - 2022

Y1 - 2022

N2 - We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). We have determined CP FOP series where FOPs are determined as a first energy derivative and also where the FOPs are determined as a generalized expectation value of the external perturbation operator over the coupled cluster state and its biorthonormal multiplier state. For S(D) orbital excitation spaces, we find that the CP series for FOPs that are determined as a first derivative, in general, in second order have errors of a few percent in the singles and doubles correlation contribution relative to the targeted coupled cluster (CC) results. For a SD(T) orbital excitation space, we find that the CP series for FOPs determined as a generalized expectation value in second order have errors of about ten percent in the triples correlation contribution relative to the targeted CC results. These second order models, therefore, constitute viable alternatives for determining high quality FOPs. Published under an exclusive license by AIP Publishing.

AB - We have extended cluster perturbation (CP) theory to comprehend the calculation of first order properties (FOPs). We have determined CP FOP series where FOPs are determined as a first energy derivative and also where the FOPs are determined as a generalized expectation value of the external perturbation operator over the coupled cluster state and its biorthonormal multiplier state. For S(D) orbital excitation spaces, we find that the CP series for FOPs that are determined as a first derivative, in general, in second order have errors of a few percent in the singles and doubles correlation contribution relative to the targeted coupled cluster (CC) results. For a SD(T) orbital excitation space, we find that the CP series for FOPs determined as a generalized expectation value in second order have errors of about ten percent in the triples correlation contribution relative to the targeted CC results. These second order models, therefore, constitute viable alternatives for determining high quality FOPs. Published under an exclusive license by AIP Publishing.

KW - CONFIGURATION-INTERACTION

KW - EXCITATION-ENERGIES

KW - RESPONSE FUNCTIONS

KW - DOUBLES MODEL

KW - BASIS-SETS

KW - EQUATION

KW - DERIVATIVES

KW - SINGLES

KW - CONVERGENCE

KW - GRADIENTS

U2 - 10.1063/5.0082585

DO - 10.1063/5.0082585

M3 - Journal article

C2 - 35840374

VL - 157

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

SN - 0021-9606

IS - 2

M1 - 024108

ER -

ID: 315170347