Quantics input files for 1,1-difluoroethylene

  1. Gomez, Sandra
  2. Singer, Nadja
  3. Gonzalez, Leticia
  4. Worth, Graham 1
  1. 1 University College London
    info

    University College London

    Londres, Reino Unido

    ROR https://ror.org/02jx3x895

Éditeur: University College London

Année de publication: 2023

Type: Dataset

DOI: 10.5522/04/21318339.V1 lock_openAccès ouvert editor

Résumé

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.