LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-08 23:23:57 +01:00
Code Issues Releases Wiki Activity
cdf11866c4
quantum_package/plugins/CASSCF
History
Anthony Scemama 6d05c72143 Added CAS-SCF module
2015-11-30 19:36:18 +01:00
..
casscf.irp.f Added CAS-SCF module 2015-11-30 19:36:18 +01:00
EZFIO.cfg Added CAS-SCF module 2015-11-30 19:36:18 +01:00
H_apply.irp.f Added CAS-SCF module 2015-11-30 19:36:18 +01:00
NEEDED_CHILDREN_MODULES Added CAS-SCF module 2015-11-30 19:36:18 +01:00
README.rst Added CAS-SCF module 2015-11-30 19:36:18 +01:00

README.rst 

======
CASSCF
======

This module is not a "real" CAS-SCF. It is an orbital optimization step done by :

1) Doing the CAS+SD
2) Taking one-electron density matrix
3) Cancelling all active-active rotations
4) Finding the order which matches with the input MOs


Needed Modules
==============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.
Documentation
=============
.. Do not edit this section It was auto-generated
.. by the `update_README.py` script.