Modelling Photodissociation: Quantum Dynamics Simulations of Methanol

Data supporting the calculations in the paper. These include the input and output and database files for the Quantics program to run DD-vMCG simulations of the photodissociation of methanol, as well as the input and output files for MCTDH simulations of the absorption spectrum. These files can be used together with Quantics to generate the data in the paper Cigrang and Worth (J. Phys. Chem. A, 128: 7546–7557, 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.