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QuantumPackage/src/mo_one_e_ints
2020-01-29 14:15:48 -06:00
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ao_to_mo_complex.irp.f complex cleanup 2020-01-28 15:43:40 -06:00
ao_to_mo.irp.f complex cleanup 2020-01-28 15:43:40 -06:00
EZFIO.cfg restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
kin_mo_ints_complex.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
kin_mo_ints.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
mo_one_e_ints_complex.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
mo_one_e_ints.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
mo_overlap.irp.f minor fix 2020-01-28 16:46:42 -06:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
orthonormalize.irp.f complex orthonormalize mos 2020-01-28 16:44:16 -06:00
pot_mo_ints_complex.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
pot_mo_ints.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
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pot_mo_pseudo_ints.irp.f restructured complex mo_one_e_ints 2020-01-29 14:15:48 -06:00
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

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