mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 23:08:31 +02:00
8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
15 lines
236 B
ReStructuredText
15 lines
236 B
ReStructuredText
Natural orbitals
|
|
================
|
|
|
|
.. TODO
|
|
|
|
To produce state-average natural orbitals, run ::
|
|
|
|
qp_run save_natorb file.ezfio
|
|
|
|
The MOs will be replaced, so the two-electron integrals and the wave function
|
|
are invalidated as well.
|
|
|
|
|
|
|