scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-22 04:13:40 +01:00
Code Issues Releases Wiki Activity
master
qp_plugins_scemama/stable/cassd
History
Anthony Scemama ee3c6e080c Modernization
2021-12-17 19:28:01 +01:00
..
cassd.irp.f Added CASSD 2019-01-23 18:25:02 +01:00
class.irp.f Added class.irp.f 2019-10-01 13:02:52 +02:00
EZFIO.cfg Added DDCI possibility 2019-01-23 20:19:19 +01:00
NEED Modernization 2021-12-17 19:28:01 +01:00
overwrite_with_cas.irp.f Added overwrite_with_cas 2019-05-28 09:20:40 +02:00
README.rst Added CASSD 2019-01-23 18:25:02 +01:00
save_energy.irp.f Added CASSD 2019-01-23 18:25:02 +01:00

README.rst 

=====
cassd
=====


|CIPSI| algorithm in the multi-reference CI space (CAS + Singles and Doubles).


This module is the same as the :ref:`fci` module, except for the choice of the
generator and selector determinants.

The inactive, active and virtual |MOs| will need to be set with the
:ref:`qp_set_mo_class` program.

.. seealso::

    The documentation of the :ref:`fci` module.