From Diracwiki

Contents 1 *LOCALIZATION -- Molecular orbital localization 1.1 .THRESH 1.2 .MAXITR 1.3 .PRJLOC 1.4 .OWNBAS 1.5 .VECPRJ 1.6 .VECREF 1.7 .HESSUN 1.8 .PRINT

*LOCALIZATION -- Molecular orbital localization

Performs molecular orbitals localization using the Pipek-Mezey criterion. The implementation uses an exponential parametrization and a quasi-Newton minimization method instead of the Edminston-Ruedenberg algorithm. For the moment, it only works with the C₁ symmetry and for the occupied orbitals.

.THRESH

Convergence threshold.

Default:

.THRESH
 1.0D-6

.MAXITR

Maximum number of iterations.

Default:

.MAXITR
 100

.PRJLOC

Localization from projection analysis instead of Mulliken analysis.

.PRJLOC
 1

Default:

.PRJLOC
 0

.OWNBAS

See .OWNBAS under *PROJECTION.

.VECPRJ

See .VECPRJ under *PROJECTION.

.VECREF

See .VECREF under *PROJECTION.

.HESSUN

Hessian approximated by the unity matrix.

Default: Use the diagonal elements of the (diagonally dominant) Hessian.

Programmers options

.PRINT

Print level.

Default:

.PRINT
 1