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We propose a new block localized excitation (BLE) method to directlyconstruct diabatic excited states without the need to first compute theadiabatic states. The new method is capable to keep any electrons, spins, andexcitations localized in any divided blocks of intermolecular andintramolecular systems. At the same time, the electrostatic, exchange, andpolarization interactions between different blocks can be fully taken accountof. To achieve this, a new delta-SCF project method and the maximumwavefunction overlap method are employed to obtain localized excited stateswith orbitals relaxation, and the coupling between them are obtained usingapproaches similar to the multistate DFT (MSDFT) method. Numerical results showthat the new BLE method is accurate in calculating the electronic couplings ofthe singlet excitation energy transfer (SEET) and triplet energy excitationtransfer (TEET) processes, as well as the excited-state intermolecularpotential energy surface.

Diabatic States,Couplings and Potential Energy Surfaces through the Block Localized Excitation Method