Geometries and energy separations of the electronic states of In2P2

Geometries and energy separations of several electronic states of In2P2 are computed using the relativistic complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations in conjunction with relativistic effective potentials that included over a million configurations. The 1Ag ground state with an equilibrium structure of a rhombus and several low-lying excited states are found with the same geometries.