ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
Add relative energies to Singlepoint_fragments. Useful when we have multiple isomers (conformers, spin-state isomers etc.) and want to see their relative energies with respect to the lowest one.
RagnarB83
commented
2 years ago
Add relative energies to Singlepoint_fragments. Useful when we have multiple isomers (conformers, spin-state isomers etc.) and want to see their relative energies with respect to the lowest one.