Compressed-state multistate pair-density functional theory (CMS-PDFT) is an electronic structure method that recovers electron correlation using a state-averaged multideterminant wave function and an on-top pair-density functional. It is the most efficient and robust generalization of the multiconfiguration pair-density functional theory to the multistate problem that can predict a correct topology of crossing potential energy surfaces near and at conical intersections. Single-point calculations by CMS-PDFT are available in <i>OpenMolcas</i> and <i>PySCF</i>, and here, we derive and implement an analytic procedure for the CMS-PDFT permanent and transition dipole moments by using the method of Lagrange multipliers. We assess the accuracy of the predicted equilibrium and nonequilibrium dipole moments of strongly correlated excited states and discuss possible implications for electrostatic photocatalysis.

Permanent and transition dipole moments via compressed-state multistate pair-density functional theory

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