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 journal › Journal article › Research › peer-review
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.
|Journal||The Journal of Physical Chemistry Part A|
|Number of pages||8|
|Publication status||Published - 6 May 2021|
- Faculty of Science - polarizability, SOPPA, SOPPA(CC2), SOPPA(CCSD), HPRA(D), RPA(D), CC2, CCSD, Benchmark