Orbital localization — BAGEL Manual

# 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
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).