we next choose the Morse potential parameters sets for the diatomic F-F, O=O and N≡N molecules. These three diatomic molecules can be good representatives of bond stretches for single bond, double bond, and triple bond respectively. The parameters used are taken from reference and are listed in Table of the Supporting Information. The results for these systems are shown in Figure . We again see that our CMES-based method significantly outperforms the conventional PES-based method and for all 0 → 1, 1 → 2, and 2 → 3 transitions.