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Third-Order Unitary Coupled Cluster (UCC3) for Excited Electronic States: Efficient Implementation and Benchmarking
摘要： The efficient implementation of the third-order unitary coupled-cluster scheme (UCC3) for the calculation of excited electronic states is reported. The UCC3 scheme and its second-order UCC2 variant have been benchmarked and compared to Jacquemin’s recently introduced as well as Thiel’s well-established benchmark sets for excitation energies and oscillator strengths. For the latter, the calculation of 134 excited singlet and 71 excited triplet states of 28 small to medium-sized organic molecules has revealed that UCC2 exhibits a mean error and standard deviation of 0.36 ± 0.41 eV for singlet states and 0.22 ± 0.21 eV for triplet states, whereas UCC3 revealed an accuracy of 0.06 ± 0.27 eV for singlet and ?0.22 ± 0.15 eV for triplet states. Additionally, the oscillator strengths obtained with effective transition moments correct through second order in perturbation theory are in very good agreement with literature data.
关键词： perturbation theory,unitary coupled-cluster,oscillator strengths,excited electronic states,benchmarking
更新于2025-09-23 15:21:01
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Inactivation of Bacteria during Stimulation of Sensitizers with High-Power Nanosecond Laser Pulses
摘要： The results of a study of photoinactivation of bacteria during stimulation of sensitizers with nanosecond laser pulses with a power density within 1–30 MW/cm2 are presented. The irreversible damage to living cells by shock waves developed during the formation and collapse of vapor bubbles in locally heated microregions of the medium is discussed. The local heating of the medium occurred due to heat release during nonradiative relaxation of high electronic states of sensitizer molecules.
关键词： local heating,highly excited electronic states of molecules,photoinactivation of bacteria,acoustic waves
更新于2025-09-16 10:30:52