To install the package, you will call the Julia Package Manager on your REPL:
]add OohataHuzinagaDone! Now it is ready to use
- Calculates overlap integrals
- Calculate kinetic integrals
- Calculate electron-nuclear attraction integrals
- Calculate electron-electron repulsion integrals
Consider that you want to calculate the electronic energy of a methane molecule. First, you will need the cartesian coordinates of the molecule of interest. This information is stored in our methane.xyz file, formatted as follows:
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C 0.00001021434087 0.00001532972083 -0.00001493500137
H -0.19951695340554 0.87894179053067 -0.62713882127936
H 0.76712229809243 0.24863902907755 0.74526241504934
H 0.35580334399536 -0.82601803138729 -0.62993342769733
H -0.92343260142312 -0.30159515034176 0.51179839372872methane = molecule("methane.xyz")For any molecular calculations, you will need a basis set.
sto3g = buildbasis(methane)With this information, we can build the molecular integrals.
S = overlap(sto3g, methane)
T = kinetic(sto3g, methane)
V = attraction(sto3g, methane)
G = repulsion(sto3g, methane)