Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387392081> ?p ?o ?g. }
- W4387392081 abstract "The selected configuration interaction (SCI) wave function is a useful approximation to the full configuration interaction (FCI) one. The adaptive sampling CI (ASCI) method is a deterministic SCI method. By combining ASCI and orbital optimization, the ASCI self-consistent field (ASCI-SCF) method, which is an approximation of the complete active space self-consistent field (CASSCF) method, can be formulated as well. However, their applicability has been tested mainly on the systems in their electronically ground states. In this work, we implement the state-average (SA) ansatz in ASCI-SCF calculations to calculate excited states. We also derive expressions for the approximate analytical gradient and implement them as a computer program. We demonstrate the applicability of the current method for calculating vertical and adiabatic excitation energies and optimizing the molecular geometries of thermally activated delayed fluorescence (TADF) molecules." @default.
- W4387392081 created "2023-10-07" @default.
- W4387392081 creator A5022691249 @default.
- W4387392081 creator A5083219716 @default.
- W4387392081 date "2023-10-06" @default.
- W4387392081 modified "2023-10-07" @default.
- W4387392081 title "Approximate Excited-State Geometry Optimization with the State-Averaged Adaptive Sampling Configuration Interaction Algorithm with Large Active Spaces" @default.
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- W4387392081 doi "https://doi.org/10.1021/acs.jctc.3c00808" @default.
- W4387392081 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37800852" @default.
- W4387392081 hasPublicationYear "2023" @default.
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