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7.12 Restricted Active Space Spin-Flip (RAS-SF) and Configuration Interaction (RAS-CI)

7.12.6 Diabatization of RAS-CI Eigenstates

(February 4, 2022)

Characterization of RAS-CI electronic states can be alternatively performed by diabatizaion of multiple eigenstates of the RAS-CI Hamiltonian. Diabatic states can be obtained following a Boys,1094 Edmiston-Ruedenberg1090 or dipole-quadrupole (DQ)488 localization schemes. See section for details. To activate the diabatization analysis of excited states in RAS-CI method it is necessary to define a section block (see $localized_diabatization keyword) that defines the list of excited states to be included in the diabatization (by increasing order). This is equivalent to the one used for the diabatization of CIS/TDDFT states.