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Gałyńska, Marta, 2026, "Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes", https://doi.org/10.18150/M6MXLQ, RepOD, V1
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The dataset provides example input files and supporting calculation files for reproducing the DFT calculations and excited-state analyses reported in the paper for eight prototypical donor–bridge–acceptor systems: cda, cba, ccya, cfa, cfla, cia, csilaa, and csiloa. Each system’s files are stored in a separate folder.
Each folder contains the ORCA output file (orca.orc) from a time-dependent density functional theory (TD-DFT) calculation using CAM-B3LYP/cc-pVDZ, a Molden file with the ground-state orbitals (orca.molden.input), a CIS file containing the transition density matrix (orca.cis), a GBW file with the ground-state density (orca.gbw), and a dens_ana.ininput file for excited-state analysis.
orca.orc
orca.molden.input
orca.cis
orca.gbw
dens_ana.in
The calculations were performed using ORCA 5.0.4, and the excited-state analyses were performed using TheoDORE.
electronic structure calculations, DFT, Theodore, excited states
Domain-Based Charge-Transfer Decomposition and Its Application to Explore the Charge-Transfer Character in Prototypical Dyes L Szczuczko, M Gałyńska, MH Kriebel, P Tecmer, K Boguslawski Journal of Chemical Theory and Computation 21 (9), 4506-4519 https://pubs.acs.org/jctcce/article/21/9/4506/3716953/Domain-Based-Charge-Transfer-Decomposition-and-Its doi: https://doi.org/10.1021/acs.jctc.5c00186
CC0 Creative Commons Zero 1.0
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