$LOCAL

$LOCAL group (relevant for LOCAL=RUEDNBRG, BOYS, or BOYS)

This group allows input of additional data to control the localization methods. If no input is provided, the valence orbitals will be localized as much as possible, while still leaving the wavefunction invariant.

PRTLOC
= a flag to control supplemental printout. The extra output is the rotation matrix to the localized orbitals, and, for the Boys method, the orbital centroids, for the Ruedenberg method, the coulomb and exchange matrices, for the population method, atomic populations. (default=.FALSE.)

MAXLOC
= maximum number of localization cycles. This applies to BOYS or POP methods only. If the localization fails to converge, a different order of 2x2 pairwise rotations will be tried. (default=100)

CVGLOC
= convergence criterion. The default provides LMO coefficients accurate to 6 figures. (default=1.0E-6)

SYMLOC
= a flag to restrict localization so that orbitals of different symmetry types are not mixed. This option is not supported in all possible point groups. The purpose of this option is to give a better choice for the starting orbitals for GVB-PP or MCSCF runs, without destroying the orbital's symmetry. This option is compatible with each of the 3 methods of selecting the orbitals to be included. (default=.FALSE.)

These parameters select the orbitals which are to be included in the localization. You may select from FCORE, NOUTA/NOUTB, or NINA/NINB, but may choose only one of these.

FCORE
=flag to freeze all the chemical core orbitals present. All the valence orbitals will be localized. (default=.TRUE.)


NOUTA
= number of alpha orbitals to hold fixed in the localization. (default=0)

MOOUTA
= an array of NOUTA elements giving the numbers of the orbitals to hold fixed. For example, the input NOUTA=2 MOOUTA(1)=8,13 will freeze only orbitals 8 and 13. You must enter all the orbitals you want to freeze, including any cores. This variable has nothing to do with cows.

NOUTB
= number of beta orbitals to hold fixed in -UHF- localizations. (default=0)

MOOUTB
= same as MOOUTA, except that it applies to the beta orbitals, in -UHF- wavefunctions only.


NINA
= number of alpha orbitals which are to be included in the localization. (default=0)

MOINA
= an array of NINA elements giving the numbers of the orbitals to be included in the localization. Any orbitals not mentioned will be frozen.

NINB
= number of -UHF- beta MOs in the localization. (default=0)

MOINB
= same as MOINA, except that it applies to the beta orbitals, in -UHF- wavefunctions only.

N.B. Since Boys localization needs the dipole integrals, do not turn off dipole moment calculation in $ELMOM.

----- The following keywords are used for the localized charge distribution (LCD) energy decomposition.

EDCOMP
= flag to turn on LCD energy decomposition. Note that this method is currently implemented for SCFTYP=RHF and ROHF and LOCAL=RUEDNBRG only. The SCF LCD forces all orbitals to be localized, overriding input on the previous page. See also LMOMP2 in the $MP2 group. (default = .FALSE.)

MOIDON
= flag to turn on LMO identification and subsequent LMO reordering, and assign nuclear LCD automat- ically. (default = .FALSE.)

DIPDCM
= flag for LCD molecular dipole decomposition. (default = .FALSE.)

QADDCM
= flag for LCD molecular quadrupole decomposition. (default = .FALSE.)

POLDCM
= flag to turn on LCD polarizability decomposition. This method is implemented for SCFTYP=RHF or ROHF and LOCAL=BOYS or RUEDNBRG. (default=.FALSE.)

POLANG
= flag to choose units of localized polarizability output. The default is Angstroms**3, while false will give Bohr**3. (default=.TRUE.)

ZDO
= flag for LCD analysis of a composite wave function, given in a $VEC group of a van der Waals complex, within the zero differential overlap approximation. The MOs are not orthonormalized and the inter- molecular electron exchange energy is neglected. In addition, the molecular overlap matrix is printed out. This is a very specialized option. (default = .FALSE.)

----- The remaining keywords can be used to define the nuclear part of an LCD. They are usually used to rectify mistakes in the automatic definition made when MOIDON=.TRUE. The index defining the LMO number then refers to the reordered list of LMOs.

NNUCMO
= array giving the number of nuclei assigned to a particular LMO.

IJMO
= is an array of pairs of indices (I,J), giving the row (nucleus I) and column (orbital J) index of the entries in ZIJ and MOIJ.

MOIJ
= arrays of integers K, assigning nucleus K as the site of the Ith charge of LCD J.

ZIJ
= array of floating point numbers assigning a charge to the Ith charge of LCD J.

IPROT
= array of integers K, defining nucleus K as a proton.

DEPRNT
= a flag for additional decomposition printing, such as pair contributions to various energy terms, and centroids of the Ruedenberg orbitals. (default = .FALSE.)


For hints about localizations, and the LCD energy decomposition, see the 'further information' section.


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