Noniterative doubles corrections to the random phase and higher random phase approximations: singlet and triplet excitation energies
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Noniterative doubles corrections to the random phase and higher random phase approximations : singlet and triplet excitation energies. / Haase, Pi Ariane Bresling; Faber, Rasmus; Provasi, Patricio F.; Sauer, Stephan P. A.
In: Journal of Computational Chemistry, Vol. 41, No. 1, 05.01.2020, p. 43-55.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Noniterative doubles corrections to the random phase and higher random phase approximations
T2 - singlet and triplet excitation energies
AU - Haase, Pi Ariane Bresling
AU - Faber, Rasmus
AU - Provasi, Patricio F.
AU - Sauer, Stephan P. A.
PY - 2020/1/5
Y1 - 2020/1/5
N2 - The second-order non-iterative doubles corrected RPA method (RPA(D)) has been extended to triplet excitation energies and the doubles corrected HRPA method (HRPA(D)) as well as a shifted version (s-HRPA(D)) for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the SOPPA and the CC3 methods. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The new methods approach the accuracy of the SOPPA method while using only 10 - 60% of the calculation time.
AB - The second-order non-iterative doubles corrected RPA method (RPA(D)) has been extended to triplet excitation energies and the doubles corrected HRPA method (HRPA(D)) as well as a shifted version (s-HRPA(D)) for calculating singlet and triplet excitation energies are presented here for the first time. A benchmark set consisting of 20 molecules with a total of 117 singlet and 71 triplet excited states has been used to test the performance of the new methods by comparison with previous results obtained with the SOPPA and the CC3 methods. In general, the second-order doubles corrections to RPA and HRPA significantly reduce both the mean deviation as well as the standard deviation of the errors compared to the CC3 results. The new methods approach the accuracy of the SOPPA method while using only 10 - 60% of the calculation time.
KW - Faculty of Science
KW - RPA(D)
KW - HRPA(D)
KW - Excitation Energy
KW - SOPPA
KW - Quantum Chemistry
KW - Computational Chemistry
U2 - 10.1002/jcc.26074
DO - 10.1002/jcc.26074
M3 - Journal article
C2 - 31576598
VL - 41
SP - 43
EP - 55
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 1
ER -
ID: 226735835