Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths
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Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths. / Sauer, Stephan P. A.; Pitzner-Frydendahl, Henrik Frank; Buse, Mogens; Jensen, Hans Jørgen Aagaard; Thiel, Walter.
In: Molecular Physics, Vol. 113, No. 13-14, 2015, p. 2026–2045.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengths
AU - Sauer, Stephan P. A.
AU - Pitzner-Frydendahl, Henrik Frank
AU - Buse, Mogens
AU - Jensen, Hans Jørgen Aagaard
AU - Thiel, Walter
PY - 2015
Y1 - 2015
N2 - We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared with corresponding CC3 and CASPT2 results from the literature for both the TZVP and the larger and more diffuse aug-cc-pVTZ basis set. In addition the results with the aug-cc-pVTZ basis set are compared to the theoretical best estimates for this benchmark set. We find that the original SOPPA method gives overall the smallest mean deviations from the reference values and the most consistent results.
AB - We present two new modifications of the second-order polarization propagator approximation (SOPPA), SOPPA(SCS-MP2) and SOPPA(SOS-MP2), which employ either spin-component-scaled or scaled opposite spin MP2 correlation coefficients instead of the regular MP2 coefficients. The performance of these two methods, the original SOPPA method as well as SOPPA(CCSD) and RPA(D) in the calculation of vertical electronic excitation energies and oscillator strengths is investigated for a large benchmark set of 28 medium-size molecules with 139 singlet and 71 triplet excited states. The results are compared with corresponding CC3 and CASPT2 results from the literature for both the TZVP and the larger and more diffuse aug-cc-pVTZ basis set. In addition the results with the aug-cc-pVTZ basis set are compared to the theoretical best estimates for this benchmark set. We find that the original SOPPA method gives overall the smallest mean deviations from the reference values and the most consistent results.
KW - Faculty of Science
KW - electronically excited states
KW - Oscillator strengths
KW - second-order polarization propagator methods
KW - SOPPA
U2 - 10.1080/00268976.2015.1048320
DO - 10.1080/00268976.2015.1048320
M3 - Journal article
VL - 113
SP - 2026
EP - 2045
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 13-14
ER -
ID: 134800536