2026-07-27T16:42:30Z https://api.figshare.com/v2/oai

oai:figshare.com:article/21318339 2023-11-23T17:51:26Z category_30121 category_25243 category_25258 portal_549 item_type_3 month_year_11_2023

10.5522/04/21318339.v1 https://figshare.com/articles/dataset/Quantics_input_files_for_1_1-difluoroethylene/21318339 https://ndownloader.figshare.com/files/37839258 10.1139/cjc-2022-0267 Gomez, Sandra Sandra Gomez 0000-0002-1874-6578 Singer, Nadja Nadja Singer Gonzalez, Leticia Leticia Gonzalez Worth, Graham Graham Worth Atomic and molecular physics Reaction kinetics and dynamics Computational chemistry Molecular Physics Reaction Kinetics and Dynamics Computational Chemistry 2023-11-23 2024-01-19 Dataset 2023 University College London Input and operator files to calculate state populations and spectra of photo-excited 1,1-difluoroethylene using the Quantics program. Theses files can be used together with Quantics to generate the data in the paper Gomez et al (Can. J. Chem., 101:745–757, 2023). The files are standard ascii files, grouped into directories for the different systems studied. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.

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