Anthony Scemama ee3c6e080c | ||
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EZFIO.cfg | ||
NEED | ||
README.rst | ||
cassd.irp.f | ||
class.irp.f | ||
overwrite_with_cas.irp.f | ||
save_energy.irp.f |
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.