Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

The performance of different polarization propagator methods, such as 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-sized 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 three methods appears to perform only adequately. An investigation of the performance of Sadlej’s polarized triple zeta basis set against Dunning’s aug-cc-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.

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Calculation of mean excitation energies of 3d-elements and their cations

Sauer

Sabin

2020

Molecular Physics

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Bound and continuum state contributions to dipole oscillator strength sum rules: Total and orbital mean excitation energies for cations of C, F, Si, and Cl

Cited by 3 publications

References 38 publications

Calculation of mean excitation energies

Calculation of mean excitation energies

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

Calculation of mean excitation energies of 3d-elements and their cations

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