mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
14 lines
671 B
ReStructuredText
14 lines
671 B
ReStructuredText
|
==================
|
||
|
|
mo_one_e_integrals
|
||
|
|
==================
|
||
|
|
|
||
|
|
All the one-electron integrals in |MO| basis are defined here.
|
||
|
|
|
||
|
|
The most important providers for usual quantum-chemistry calculation are:
|
||
|
|
|
||
|
|
* `mo_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis (see :file:`kin_mo_ints.irp.f`)
|
||
|
|
* `mo_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis (see :file:`pot_mo_ints.irp.f`)
|
||
|
|
* `mo_one_e_integrals` which are the the h_core operator integrals on the |AO| basis (see :file:`mo_mono_ints.irp.f`)
|
||
|
|
|
||
|
|
Note that you can find other interesting integrals related to the position operator in :file:`spread_dipole_mo.irp.f`.
|