posted on 2023-11-23, 17:51authored bySandra Gomez, Nadja Singer, Leticia Gonzalez, Graham WorthGraham Worth
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.
Funding
Rational design of photoactive molecules using "black box" quantum dynamics simulations
Engineering and Physical Sciences Research Council