[HTML][HTML] The DQ and DQΦ electronic structure diabatization methods: Validation for general applications
We recently proposed the dipole-quadrupole (DQ) method for transforming adiabatic
electronic states to diabatic states by using matrix elements of the dipole and quadrupole
operators, and we applied the method to 3-state diabatizations of LiH and phenol. Here we
extend the method to also include the electrostatic potential, and we call the resulting
method the DQΦ method, which denotes the dipole–quadrupole–electrostatic-potential
diabatization method. The electrostatic potential provides extra flexibility, and the goal of the …
electronic states to diabatic states by using matrix elements of the dipole and quadrupole
operators, and we applied the method to 3-state diabatizations of LiH and phenol. Here we
extend the method to also include the electrostatic potential, and we call the resulting
method the DQΦ method, which denotes the dipole–quadrupole–electrostatic-potential
diabatization method. The electrostatic potential provides extra flexibility, and the goal of the …
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