Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Coordinate sets dependence of ground and excited state energy obtained by the TRF-NOMO/GCM, for a hydrogen fluoride molecule. All the total energies monotonically decrease. The lowest state obtained by the TRF-NOMO/GCM method correspond to both electronic (S0) and vibrational (ν = 0) ground states. Thus, the three lower excited states should correspond to the vibrational excited state: ν = 1, 2, and 3.