


DELOCALIZE_METHOD {Keyword} 

Methods to reintroduce electron delocalization, which is excluded with the blockdiagonal
ALMO reference. Electron delocalization can be computed using either fully delocalized
MOs or spatially restricted ALMOs (called extended ALMOs or XALMOs). All methods below
use a PCG optimizer controlled by XALMO_OPTIMIZER_PCG. The only exception is the noniterative
XALMO_1DIAG. 

This keyword cannot be repeated
and it expects
precisely one keyword.


Default value:
XALMO_X 

List of valid keywords:

 FULL_SCF
 Selfconsistent treatment of delocalization without spatial restrictions

 FULL_X
 Single excitation correction (no Hamiltonian rebuild) without spatial restrictions

 FULL_X_THEN_SCF
 Single excitation correction followed by full SCF procedure, both without spatial
restrictions

 NONE
 Neglect electron delocalization

 XALMO_1DIAG
 Correction based on one diagonalization of the spatially projected Hamiltonian (XALMO)

 XALMO_SCF
 Selfconsistent treatment of delocalization with spatial restrictions (XALMO)

 XALMO_X
 Single excitation correction (no Hamiltonian rebuild) with spatial restrictions (XALMO)
