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ao_to_mo.irp.f Initial commit 2019-01-25 11:39:31 +01:00
EZFIO.cfg Move restore_symm keyword 2021-05-16 01:32:55 +02:00
kin_mo_ints.irp.f Initial commit 2019-01-25 11:39:31 +01:00
mo_one_e_ints.irp.f Symmetry 2020-11-11 15:51:19 +01:00
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pot_mo_ints.irp.f Rename e_n - n_e 2020-03-24 09:09:54 +01:00
pot_mo_pseudo_ints.irp.f Add providers for trexio 2021-05-06 13:34:16 +02:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
spread_dipole_mo.irp.f Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

==================
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`.