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
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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 journal › Journal article › Research › peer-review
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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