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20.cis.bats Fixing tests 2023-10-17 23:35:14 +02:00
cis.irp.f add excitation energies in eV 2022-03-28 20:08:35 +02:00
EZFIO.cfg Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
h_apply.irp.f First python3 3 working installation 2020-03-17 18:02:29 +01:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
README.rst Warnings in documentation 2019-01-29 17:09:08 +01:00


This module contains a |CIS| program.

The user point of view

The :ref:`cis` program performs the CI to obtain the ROHF reference + all
single excitations on top of it. This program can be very useful to:

* **Ground state calculations**: generate a guess for the ground state wave
  function if one is not sure that the :ref:`scf` program gave the lowest |SCF|
  solution. In combination with :ref:`save_natorb` it can produce new |MOs| in
  order to reperform an :ref:`scf` optimization.

* **Excited states calculations**: generate guesses for all the
  :option:`determinants n_states` wave functions, that will be used by the
  :ref:`fci` program.

The main keywords/options to be used are:

* :option:`determinants n_states`: number of states to consider for the |CIS| calculation

* :option:`determinants s2_eig`: force all states to have the desired value of |S^2|

* :option:`determinants expected_s2`: desired value of |S^2|

The programmer's point of view

This module was built by setting the following rules:

* The only generator determinant is the Hartree-Fock (single-reference method)
* All generated singly excited determinants are included in the wave function (no perturbative

These rules are set in the ``H_apply.irp.f`` file.