:orphan:
 

.. index:: *MULPOP
.. _*MULPOP:

========
\*MULPOP
========

Mulliken population analysis of molecular orbitals is performed in AO basis. The analysis is
based on the concept of *labels*. Each basis function is labeled by its
functional type and center (and boson irrep when in SO basis, the
default). The labels are given in the output. A set of primitive labels
may be collected to group labels as specified by the user.


.. index:: .VECPOP
.. _MULPOP_.VECPOP:

.VECPOP
-------

For each fermion irrep, give an :ref:`orbital_strings` of molecular orbitals to analyze.

*Default:* Analyze the occupied electronic molecular orbitals.


.. index:: .NETPOP
.. _MULPOP_.NETPOP:

.NETPOP
-------

Give Mulliken net/overlap populations in addition to gross populations.

.. index:: .LABEL
.. _MULPOP_.LABEL:

.LABEL
------

Use pre-defined labels for use in Mulliken population analysis.
The following defintions are recognized by DIRAC:

::

    .LABEL
    ATOM

Provide labels for individual atoms. This is useful for getting Mulliken charges.

::

    .LABEL
    SHELL

Provide labels for individual orbital types.

.. index:: .LABDEF
.. _MULPOP_.LABDEF:

.LABDEF
-------

Define labels for use in Mulliken population analysis.

Give first the number of labels to define, then the label name (12 characters)
and :ref:`orbital_strings` for each fermion irrep.

*Example:*

::

    .LABDEF
    4 (total number of lines to follow)
    Re s        1
    Re p        2..4
    Re d        5..10
    Re f        11..20
     ...        21..35

*Pitfall:*

If you decide to redefine labels for the population analysis you have to
reassign **all** of them, otherwise Dirac is unable to continue. The
list of functions with the initial label definitions (*default:
SO-labels*) can be drawn from the DIRAC output starting at the section :

::

                                   GETLAB: SO-labels

       Large components:   35
        1  L Ag AR s        2  L Ag AR dxx      3  L Ag AR dyy      4  L Ag AR dzz      etc.


.. index:: .AOLAB
.. _MULPOP_.AOLAB:

.AOLAB
------

Base definition of labels on AO basis.

*Default:* Base definition of labels on SO basis.


.. index:: .INDSML
.. _MULPOP_.INDSML:

.INDSML
-------

Use individual small component labels.

*Default:* Gather all small component functions belonging to a given
center and irrep, irrespective of function type.


.. index:: .PRINT
.. _MULPOP_.PRINT:

.PRINT
------

Print level.

*Default:*

::

    .PRINT
     0


.. index:: .PR TOL
.. _MULPOP_.PR TOL:

.PR TOL
-------

Only labels with contribution greater than this tolerance value are printed.

*Default:*

::

    .PR TOL
     0.01