Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels
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Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels. / Jørgensen, Maria West; Sauer, Stephan P. A.
In: Journal of Chemical Physics, Vol. 152, 234101, 15.06.2020.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D) and SOPPA levels
AU - Jørgensen, Maria West
AU - Sauer, Stephan P. A.
PY - 2020/6/15
Y1 - 2020/6/15
N2 - The performance of different polarization propagator methods, RPA, RPA(D), HRPA, HRPA(D) and SOPPA have been tested against CC3 values for both static and dynamic polarizabilities. The test set consists of 14 (hetero-)aromatic medium size organic molecules, mostly with a high degree of symmetry. The benchmark of the methods remarkably reveals that RPA and HRPA(D) yield results comparable with the CC3 values and that they outperform SOPPA for these molecules. For a subset of the molecules a comparison could be made to experimental values. The comparison for static polarizabilities proves that RPA and HRPA(D) as well as RPA(D) reproduce experimental values to a satisfying precision, whereas the SOPPA method compared to these two methods appears to perform only adequately. An investigation of the performance of Sadlej’s polarized triple zeta basis set against Dunning’s augcc-pVTZ basis set was also carried out. It is found, that in contrast to other methods, Sadlej’s basis set did not perform sufficiently compared to the larger aug-cc-pVTZ basis set for the RPA based methods.
AB - The performance of different polarization propagator methods, RPA, RPA(D), HRPA, HRPA(D) and SOPPA have been tested against CC3 values for both static and dynamic polarizabilities. The test set consists of 14 (hetero-)aromatic medium size organic molecules, mostly with a high degree of symmetry. The benchmark of the methods remarkably reveals that RPA and HRPA(D) yield results comparable with the CC3 values and that they outperform SOPPA for these molecules. For a subset of the molecules a comparison could be made to experimental values. The comparison for static polarizabilities proves that RPA and HRPA(D) as well as RPA(D) reproduce experimental values to a satisfying precision, whereas the SOPPA method compared to these two methods appears to perform only adequately. An investigation of the performance of Sadlej’s polarized triple zeta basis set against Dunning’s augcc-pVTZ basis set was also carried out. It is found, that in contrast to other methods, Sadlej’s basis set did not perform sufficiently compared to the larger aug-cc-pVTZ basis set for the RPA based methods.
KW - Faculty of Science
KW - polarizability
KW - SOPPA
KW - RPA
KW - RPA(D)
KW - HRPA(D)
KW - quantum chemistry
KW - Ab initio
KW - Aromatic compounds
U2 - 10.1063/5.0011195
DO - 10.1063/5.0011195
M3 - Journal article
C2 - 32571042
VL - 152
JO - The Journal of Chemical Physics
JF - The Journal of Chemical Physics
SN - 0021-9606
M1 - 234101
ER -
ID: 241765121