Ab initio methods based on wave function determination
Quantum Chemistry Methods
Article REF: AF6050 V2
Ab initio methods based on wave function determination
Quantum Chemistry Methods

Authors : Ghania BOUCEKKINE, Abdou BOUCEKKINE

Publication date: January 10, 2017 | Lire en français

Logo Techniques de l'Ingenieur You do not have access to this resource.
Request your free trial access! Free trial

Already subscribed?

2. Ab initio methods based on wave function determination

2.1 Hartree-Fock-Roothaan Framework (HFR)

SCROLL TO TOP

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

You do not have access to this resource.
Logo Techniques de l'Ingenieur

Exclusive to subscribers. 97% yet to be discovered!

You do not have access to this resource. Click here to request your free trial access!

Already subscribed?

Ongoing reading
Ab initio methods based on wave function determination

Article included in this offer

"Physics and chemistry"

( 198 articles )

Complete knowledge base

Updated and enriched with articles validated by our scientific committees

Services

A set of exclusive tools to complement the resources

View offer details
Contact our team FAQ