University College London
Browse
1/1
6 files

Molecular Tully Model Data Sets and Quantics files

dataset
posted on 2024-01-23, 12:35 authored by Graham WorthGraham Worth, Sandra Gomez, Eryn SpinloveEryn Spinlove

Datasets contain the input and output files for the Quantics program to run MCTDH, vMCG, DD-vMCG and TSH calculations on the Ibele-Curchod models. There are six directories, two for each model to divide the calculations on the LVC Hamiltonian and the direct dynamics surfaces. These files can be used together with Quantics to generate the data in the paper Gomez et al (PCCP, 2024). The input files are standard ascii files, grouped into directories for the different systems studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. 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

Ultrafast Photochemical Dynamics in Complex Environments

Engineering and Physical Sciences Research Council

Find out more...

History

Usage metrics

    Department of Chemistry

    Licence

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC