2. Ab initio methods based on wave function determination
2.1 Hartree-Fock-Roothaan Framework (HFR)
2.1.1 Hartree-Fock-Roothaan (HFR) equations
It is assumed possible to define single-electron functions ϕ k , called molecular orbitals (OM) in the case of a molecule, or atomic orbitals (OA) in the case of an atom. The polyelectronic wave function Φ is taken in the form of an antisymmetric product (Slater determinant
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Ab initio methods based on wave function determination
Bases of atomic functions used
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