Hartree fock

Python implementation of Hartree Fock (H2O 3-21G basis set)

hartree fock computational chemistry quantum mechanics

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Computational chemistry is always fascinating.

Being able to predict molecular properties, such as (dipole, charge distribution, geometry, vibrational frequencies, Infra-red spectrum, Raman spectrum, NMR spectrum, polarizability, … and so on) from the first principle exemplifies the powerfulness of modern computational chemistry / physics.

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