7.12.6 Diabatization of RAS-CI Eigenstates

Characterization of RAS-CI electronic states can be alternatively performed by diabatization of multiple eigenstates of the RAS-CI Hamiltonian. Diabatic states can be obtained following a Boys, ¹¹⁶⁰ Subotnik J. E. et al.
J. Chem. Phys.
(2008), 129, pp. 244101. Link Edmiston-Ruedenberg ¹¹⁵⁶ Subotnik J. E. et al.
J. Chem. Phys.
(2009), 130, pp. 234102. Link or dipole-quadrupole (DQ) localization schemes. ⁵¹⁷ Hoyer C. E. et al.
J. Chem. Phys.
(2014), 141, pp. 114104. Link See Section 10.15.1.3 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.