Quantics input files for 1,1-difluoroethylene

DOI

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.

Identifier
DOI https://doi.org/10.5522/04/21318339.v1
Related Identifier https://ndownloader.figshare.com/files/37839258
Metadata Access https://api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:figshare.com:article/21318339
Provenance
Creator Gomez, Sandra ORCID logo; Singer, Nadja; Gonzalez, Leticia; Worth, Graham
Publisher University College London UCL
Contributor Figshare
Publication Year 2023
Rights https://creativecommons.org/publicdomain/zero/1.0/
OpenAccess true
Contact researchdatarepository(at)ucl.ac.uk
Representation
Language English
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics