Richmol molecular database

This page collects links to precomputed richmol datafiles (HDF5 files) for various molecules.

water (\(\text{H}_2^{16}\text{O}\))

  • TROVE calculated accurate ro-vibrational energies, matrix elements of electric dipole and electric quadrupole moment operators

    https://zenodo.org/badge/DOI/10.5281/zenodo.4986069.svg
  • The above dataset extended with ro-vibrational matrix elements of spin-rotation and spin-spin tensor operators

    https://zenodo.org/badge/DOI/10.5281/zenodo.6477632.svg