QCIntegrals is a simple package written in Julia for computing common Integrals for Quantum Chemistry calculations.
The following code defines the geometry of a molecule in Bohrs, and compute one-electron integrals.
mol = QCIntegrals.build_molecule("""
O 0.000000 0.000000 0.000000
H 0.277400 0.892900 0.254400
H 0.606800 -0.238300 -0.716900
""")
shells = QCIntegrals.build_basis(molecule,"aug-cc-pvdz")
S = QCIntegrals.build_S(shells)
T = QCIntegrals.build_T(shells)
V = QCIntegrals.build_V(shells,mol.Zs,mol.coords)Two-electron integrals can also be computed
I4 = QCIntegrals.build_I4(shells)
shells_aux = QCIntegrals.build_basis(mol,"aug-cc-pvdz-jkfit",normalized=false,auxiliar=true)
I2 = QCIntegrals.build_I2(shells_aux)
I3 = QCIntegrals.build_I3(shells,shells_aux)