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Results for “CONFIGURATION INTERACTION”
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Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoexcited Pure and B,N-Doped Pentacene Crystals
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Tailoring Panchromatic Absorption and Excited-State Dynamics of Tetrapyrrole–Chromophore (Bodipy, Rylene) Arrays—Interplay of Orbital Mixing and Configuration Interaction
Here, whree sets of tetrapyrrole–chromophore arrays have been examined that exhibit panchromatic absorption across large portions of the near-ultraviolet (NUV) to near-infrared (NIR) spectrum along with favorable excited-state properties for use in solar-energy conversion. The arrays vary the tetrapyrrole (porphyrin, chlorin, bacteriochlorin), chromophore (boron-dipyrrin, perylene, terrylene), and attachment sites (meso-position, β-pyrrole position). In all, seven dyads, one triad, and nine benchmarks in toluene and benzonitrile were studied using steady-state and time-resolved absorption and fluorescence spectroscopy.
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units
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Erratum: “Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states” [J. Chem. Phys. 149, 044116 (2018)]
In our recent publication, we incorrectly stated some of the CIS and TDDFT k-edge excitations. Specifically the errors were in the CIS k-edge for all molecules except C2N2 and C2H6 and the TDDFT k-edge for only C2H2, N2, CO2 O, F2, and C2H2, all of which are shown in Table II of the original paper. A corrected version of that table can be found below. This changes our results slightly in that the RMSEs of the CIS and the TDDFT results are slightly reduced, but it does not change the primary conclusion that NOCIS is a promising method for calculating core excitations though it lacks dynamical correlation. (Table Presented).
Quench dynamics of Anderson impurity model using configuration interaction method
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Configuration interaction in symmetry-conserving covariant density functional theory
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