Non-Adiabatic Direct Quantum Dynamics using Force Fields: Towards Solvation

  1. Cigrang, Léon 1
  2. Green, James
  3. Gomez, Sandra
  4. Cerezo, Javier
  5. Improta, Roberto
  6. Prampolini, Giacomo
  7. Santoro, Fabrizio
  8. Worth, Graham 1
  1. 1 University College London
    info

    University College London

    Londres, Reino Unido

    ROR https://ror.org/02jx3x895

Editor: University College London

Año de publicación: 2024

Tipo: Dataset

CC0 1.0

DOI: 10.5522/04/25236955.V1 lock_openAcceso abierto editor

Resumen

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic coupling model, as well as the input, output and database files for DD-vMCG simulations using force-field potentials. These files can be used together with Quantics to generate the data in the paper Cigrang et al (JCP, 160: 174120, 2024). The data files are standard ascii files, grouped into directories for the different models and approximations 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.