Diabatic States,Couplings and Potential Energy Surfaces through the Block Localized Excitation Method
Peng Bao,
Qiang Shi,
Jiali Gao
Abstract:We propose a new block localized excitation (BLE) method to directly construct diabatic excited states without the need to first compute the adiabatic states. The new method is capable to keep any electrons, spins, and excitations localized in any divided blocks of intermolecular and intramolecular systems. At the same time, the electrostatic, exchange, and polarization interactions between different blocks can be fully taken account of. To achieve this, a new ∆SCF project method and the maximum 1 wavefunction… Show more
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