Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD

Research output: Contribution to journalJournal articlepeer-review

Standard

Benchmarking correlated methods for static and dynamic polarizabilities : The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD. / Beizaei, Nazanin; Sauer, Stephan P. A.

In: The Journal of Physical Chemistry Part A, Vol. 125, No. 17, 06.05.2021, p. 3785-3792.

Research output: Contribution to journalJournal articlepeer-review

Harvard

Beizaei, N & Sauer, SPA 2021, 'Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD', The Journal of Physical Chemistry Part A, vol. 125, no. 17, pp. 3785-3792. https://doi.org/10.1021/acs.jpca.1c01931

APA

Beizaei, N., & Sauer, S. P. A. (2021). Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD. The Journal of Physical Chemistry Part A, 125(17), 3785-3792. https://doi.org/10.1021/acs.jpca.1c01931

Vancouver

Beizaei N, Sauer SPA. Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD. The Journal of Physical Chemistry Part A. 2021 May 6;125(17):3785-3792. https://doi.org/10.1021/acs.jpca.1c01931

Author

Beizaei, Nazanin ; Sauer, Stephan P. A. / Benchmarking correlated methods for static and dynamic polarizabilities : The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD. In: The Journal of Physical Chemistry Part A. 2021 ; Vol. 125, No. 17. pp. 3785-3792.

Bibtex

@article{01d4b8a4c4f24892b24630b840f64d6a,
title = "Benchmarking correlated methods for static and dynamic polarizabilities: The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD",
abstract = "Due to the importance of predicting static and dynamic polarizabilities, the performance of various correlated linear response methods including RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD has been evaluated against CCSD(T) (static case) and CCSD (dynamic cases) for the T145 set of 145 organic molecules. The benchmark reveals that the HRPA(D) method has the best performance for both static and dynamic polarizabilities apart from CCSD. RPA(D) ranks second for the dynamic cases and third for the static case. By using coupled-cluster amplitudes in SOPPA(CCSD) and SOPPA(CC2), the SOPPA results are significantly improved. The HRPA method has the largest deviations from the reference values for both cases. In general, according to the performance and computational cost of the methods, the HRPA(D) and RPA(D) methods are proposed for calculations of static and dynamic polarizabilities of this and similar sets of molecules.",
keywords = "Faculty of Science, polarizability, SOPPA, SOPPA(CC2), SOPPA(CCSD), HPRA(D), RPA(D), CC2, CCSD, Benchmark",
author = "Nazanin Beizaei and Sauer, {Stephan P. A.}",
year = "2021",
month = may,
day = "6",
doi = "10.1021/acs.jpca.1c01931",
language = "English",
volume = "125",
pages = "3785--3792",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "17",

}

RIS

TY - JOUR

T1 - Benchmarking correlated methods for static and dynamic polarizabilities

T2 - The T145 data set evaluated with RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD

AU - Beizaei, Nazanin

AU - Sauer, Stephan P. A.

PY - 2021/5/6

Y1 - 2021/5/6

N2 - Due to the importance of predicting static and dynamic polarizabilities, the performance of various correlated linear response methods including RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD has been evaluated against CCSD(T) (static case) and CCSD (dynamic cases) for the T145 set of 145 organic molecules. The benchmark reveals that the HRPA(D) method has the best performance for both static and dynamic polarizabilities apart from CCSD. RPA(D) ranks second for the dynamic cases and third for the static case. By using coupled-cluster amplitudes in SOPPA(CCSD) and SOPPA(CC2), the SOPPA results are significantly improved. The HRPA method has the largest deviations from the reference values for both cases. In general, according to the performance and computational cost of the methods, the HRPA(D) and RPA(D) methods are proposed for calculations of static and dynamic polarizabilities of this and similar sets of molecules.

AB - Due to the importance of predicting static and dynamic polarizabilities, the performance of various correlated linear response methods including RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2 and CCSD has been evaluated against CCSD(T) (static case) and CCSD (dynamic cases) for the T145 set of 145 organic molecules. The benchmark reveals that the HRPA(D) method has the best performance for both static and dynamic polarizabilities apart from CCSD. RPA(D) ranks second for the dynamic cases and third for the static case. By using coupled-cluster amplitudes in SOPPA(CCSD) and SOPPA(CC2), the SOPPA results are significantly improved. The HRPA method has the largest deviations from the reference values for both cases. In general, according to the performance and computational cost of the methods, the HRPA(D) and RPA(D) methods are proposed for calculations of static and dynamic polarizabilities of this and similar sets of molecules.

KW - Faculty of Science

KW - polarizability

KW - SOPPA

KW - SOPPA(CC2)

KW - SOPPA(CCSD)

KW - HPRA(D)

KW - RPA(D)

KW - CC2

KW - CCSD

KW - Benchmark

U2 - 10.1021/acs.jpca.1c01931

DO - 10.1021/acs.jpca.1c01931

M3 - Journal article

C2 - 33899480

VL - 125

SP - 3785

EP - 3792

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 17

ER -

ID: 259875441