The "Simple" Photochemistry of Thiophene

Data supporting the calculations in the paper. These include the input and operator files for the Quantics program to run ML- MCTDH simulations of the absorption spectrum of thiophene. These files, which are standard ascii, can be used together with Quantics to generate the data in the paper Parkes and Worth (J. Chem. Phys. (24: 161)). The files for the fitting of the potential surfaces using the VCHam program are also present, including all the electronic structure files. The Quantics is a mostly Fortran code for running quantum dynamics simulations, while VCHam is for fitting electronic structure data to obtain a vibronic coupling model. Both are open source and run on linux workstations. They are freely available on request to the authors of the paper. For further details of the Quantics Package see Comp. Phys. Comm., 248:107040–15, 2020.