mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-02 02:35:18 +02:00
39 lines
1.3 KiB
ReStructuredText
39 lines
1.3 KiB
ReStructuredText
|
====
|
||
|
|
cisd
|
||
|
|
====
|
||
|
|
|
||
|
|
This module contains a CI of single and double excitations.
|
||
|
|
|
||
|
|
The user point of view
|
||
|
|
----------------------
|
||
|
|
|
||
|
|
The :command:`cisd` program performs the CI of the ROHF-like + all single and double 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 :c:func:`scf` program gave the lowest SCF solution. In combination with :c:func:`save_natorb` it can produce new |MOs| in order to reperform an :c:func:`scf` optimization.
|
||
|
|
|
||
|
|
* **Excited states calculations**: generate guess for all the :option:`determinants n_states` wave functions, that will be used by the :c:func:`fci` program.
|
||
|
|
|
||
|
|
|
||
|
|
The main keywords/options to be used are:
|
||
|
|
|
||
|
|
* :option:`determinants n_states` : number of states to consider for the |cisd| calculation
|
||
|
|
|
||
|
|
* :option:`determinants s2_eig` : force all states to have the desired value of :math:`S^2`
|
||
|
|
|
||
|
|
* :option:`determinants expected_s2` : desired value of :math:`S^2`
|
||
|
|
|
||
|
|
The programmer point of view
|
||
|
|
----------------------------
|
||
|
|
|
||
|
|
This module have been built by setting the following rules:
|
||
|
|
|
||
|
|
|
||
|
|
* The only generator determinant is the Hartree-Fock (single-reference method)
|
||
|
|
* All generated determinants are included in the wave function (no perturbative
|
||
|
|
selection)
|
||
|
|
|
||
|
|
These rules are set in the ``H_apply.irp.f`` file.
|
||
|
|
|
||
|
|
|