mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 12:43:52 +01:00
21 lines
493 B
ReStructuredText
21 lines
493 B
ReStructuredText
|
======
|
||
|
|
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.
|