potential energy surface archive

This archive provides a selection of potential energy surfaces (PES) in the form of N-mode expansions for computing rovibrational spectra with the MOLPRO software (scientific software, subscription required). The PES include not only the energy surfaces but also the corresponding dipole moment surfaces, which are required for calculating intensities.

The files can be used directly in MOLPRO for the calculation of rovibrational spectra, but they may also be adapted for use with other quantum chemistry programs. Note that these PES are local representations around the equilibrium geometry of the molecule in its electronic ground state.

For guidance on implementation, tutorials, and examples, please consult the official MOLPRO documentation.