:orphan:
 

.. index:: *RESOLVE
.. _*RESOLVE:

=========
\*RESOLVE
=========

Introduction
============

Resolve open-shell states.

The individual electronic states of an average-of-configurations
calculation are resolved by a full CI in the small open-shell
manifold(s) using the :ref:`GOSCIP` module.

Note that even if this is a small CI diagonalization one needs in
principle to generate *all* AO integrals for the initial 4-index
transformation. The cost of calculation can be greatly reduced invoking
integral screening (controlled by :ref:`RESOLVE_.SCREEN`) in the 4-index
transformation, possibly also by leaving out at least SS integrals
(using :ref:`RESOLVE_.INTFLG`).

Keywords
========

.. index:: .PRINT
.. _RESOLVE_.PRINT:

.PRINT
------

Print level.

*Default:*

::

    .PRINT
     0

.. index:: .INTFLG
.. _RESOLVE_.INTFLG:

.INTFLG
-------

Specify what two-electron integrals to include (default: :ref:`HAMILTONIAN_.INTFLG` under :ref:`**HAMILTONIAN`).

.. index:: .SCREEN
.. _RESOLVE_.SCREEN:

.SCREEN
-------

Screening threshold in the 4-index transformation.

A negative number deactivates screening.

*Default:*

::

    .SCREEN
     1.0D-14

.. index:: .SCHEME
.. _RESOLVE_.SCHEME:

.SCHEME
-------

Choose integral transformation algorithm (PLEASE CLARIFY!)

*Default:*

::

    .SCHEME
     4