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Article | REF: AF6050 V2

Quantum Chemistry Methods

Authors: Ghania BOUCEKKINE, Abdou BOUCEKKINE

Publication date: January 10, 2017

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2. Ab initio methods based on wave function determination

2.1 Hartree-Fock-Roothaan Framework (HFR)

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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
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