mirror of
https://github.com/LCPQ/quantum_package
synced 2024-09-27 12:00:56 +02:00
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.
|
||
|
|
|
||
|
|
|
||
|
|
|