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Kevin Gasperich 8794296f37 updated converters and fixed ao df ints
2020-02-17 16:16:46 -06:00
..
ao_one_e_ints.irp.f significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
ao_ortho_canonical_complex.irp.f added complex ao_ortho_canonical 2020-01-27 16:30:28 -06:00
ao_ortho_canonical.irp.f Initial commit 2019-01-25 11:39:31 +01:00
ao_overlap.irp.f updated converters and fixed ao df ints 2020-02-17 16:16:46 -06:00
EZFIO.cfg significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
kin_ao_ints.irp.f significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
pot_ao_erf_ints.irp.f Warnings in documentation 2019-01-29 17:09:08 +01:00
pot_ao_ints.irp.f significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
pot_ao_pseudo_ints.irp.f significant restructuring of complex int parts 2020-02-12 16:34:32 -06:00
pseudopot.f90 Initial commit 2019-01-25 11:39:31 +01:00
README.rst Renamed disk_access_nuclear_repulsion 2019-07-23 14:54:03 +02:00
spread_dipole_ao.irp.f Initial commit 2019-01-25 11:39:31 +01:00

README.rst 

==================
ao_one_e_integrals
==================

All the one-electron integrals in the |AO| basis are here.

The most important providers for usual quantum-chemistry calculation are:

* `ao_kinetic_integrals` which are the kinetic operator integrals on the |AO| basis 
* `ao_integrals_n_e` which are the nuclear-elctron operator integrals on the |AO| basis
* `ao_one_e_integrals` which are the the h_core operator integrals on the |AO| basis