Option localization

Specifying option localization will switch on a Boys localization of molecular orbitals. define by default chooses a set of MOs to be localized according to a certain threshold for the orbital energy. Information about these are displayed like this:

BOYS localization will be performed with respect to x y z
number of sweeps =      10000
subset of molecular orbitals to be localized :
---> all occupied molecular orbitals
     with orbital energy above -2.00000     Hartree
----------------------------------------------------------------
 shells to be localized
----------------------------------------------------------------
a1       4-5                                         #   1-   5
e        2                                           #   1-   2
----------------------------------------------------------------
you are employing default options for localization
do you want to modify them ? DEFAULT(n)

If you want to change the MO selection or other options for the localization enter y at this point (By default or when typing n you will reach the moloch options menu again). You will then be asked whether to change the MO selection method. If you want this, you will enter a little submenu where you can choose one of three possible selection procedures:

all

selects all occupied orbitals

thr

selects all occupied orbitals with orbital energy larger than a certain threshold

man

enables you to select the MOs manually later in this section

If the selection method thr is specified you then will be asked for the threshold to be applied for the selection. Afterwards you have the possibility to change some other topics concerning the localization:

• specify other localization directions
• switch on utilization of localized orbitals for population analysis and/or preparation of plot data within the same moloch run
• set the maximum number of sweeps in the localization procedure
• specify a file where localized orbitals shall be written to