Orbital localization

Description

Localized molecular orbitals can be generated using the Pipek-Mezey (PM) or regional localized molecular orbital (RLMO) procedures.

Keywords

occupied

Description: Localize the occupied orbitals
Datatype: bool
Default: true

active

Description: Localize the active orbitals
Datatype: bool
Default: true

virtual

Description: Localize the virtual orbitals
Datatype: bool
Default: false

algorithm

Description: The localization scheme being used.
Datatype: string
Values:
pm: Uses Pipek-Mezey localization
region : Orthogonalize based on regions
Default: pm
Recommendation: Defining regions is particularly useful when studying dimers or trimers. For standard cases, use default

type

Description: The type of localzation used in the Pipek-Mezey localization
Datatype: string
Values:
region : localize to a region (a group of atoms defined by the user)
atomic: localize to the atoms
Default: atomic
Recommendation: Defining regions is particularly useful when studying dimers or trimers. For standard cases, use default

region_size

Description: Define the regions used if type is set to region.
Datatype: vector<int>
Values: Define vector. For example, 3 regions of 2 atoms each would be [2,2,2]

lowdin

Description: Lowdin charges are used in the localization (CHECK THIS)`
Datatype: bool
Values:
true: Uses Lowdin charges
false : Uses Mulliken charges
Default: true
Recommendation: : Use default

Example

Sample input

{ "bagel" : [

.... energy calculation....

{
  "title" : "localize",
  "virtual" : true,
  "algorithm" : "pm"
}

]}

References

Description of Reference Reference
Pipek-Mezey orbital localization J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
Orthogonalize based on regions P. de Silva, M. Giebultowski, and J. Korchowiec, Phys. Chem. Chem. Phys. 14, 546 (2012).