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Benchmarking anisotropic polarizabilities for 14 (hetero)-aromatic molecules at RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3 levels
  • Maria Jørgensen,
  • Stephan P. A. Sauer
Maria Jørgensen
University of Copenhagen
Author Profile
Stephan P. A. Sauer
University of Copenhagen
Author Profile

Abstract

A benchmark of anisotropic polarizabilities has been carried out for 14 (hetero)-aromatic molecules using the methods: RPA, RPA(D), HRPA, HRPA(D), SOPPA, SOPPA(CC2), SOPPA(CCSD), CC2, CCSD and CC3. While this benchmark, to a large extend, shows similar tendencies as found for isotropic polarizabilities, it also reveals some differences between isotropic and anisotropic polarizabilities. CCSD is found to be the method performing closest to CC3 as it also was for isotropic polarizabilities. For static anisotropic polarizabilities SOPPA(CCSD) performs incredibly close to CCSD, however, the less demanding HRPA(D) follows shortly after in precision. For dynamic anisotropic polarizabilities SOPPA(CCSD) is again the method least deviating from CC3, beside CCSD, but its standard deviation is worse than for RPA, which gives results only slightly more deviating from the CC3 results than SOPPA(CCSD). While the HRPA model is seen to perform incomparably worse than any of the other methods, the simpler RPA is on the other hand thus performing notably well. The finding of this good performance of the relatively simpler and cheaper methods, RPA and HRPA(D), permits calculation of much larger systems without sacrificing the quality of the calculation.

Peer review status:Published

06 Nov 2020Submitted to International Journal of Quantum Chemistry
07 Nov 2020Submission Checks Completed
07 Nov 2020Assigned to Editor
12 Nov 2020Reviewer(s) Assigned
24 Nov 2020Review(s) Completed, Editorial Evaluation Pending
24 Nov 2020Editorial Decision: Revise Minor
01 Dec 20201st Revision Received
02 Dec 2020Submission Checks Completed
02 Dec 2020Assigned to Editor
02 Dec 2020Reviewer(s) Assigned
02 Dec 2020Review(s) Completed, Editorial Evaluation Pending
02 Dec 2020Editorial Decision: Accept
30 Dec 2020Published in International Journal of Quantum Chemistry. 10.1002/qua.26593