Atomic and molecular orbitals can be obtained as a linear combination of basic functions. This model is known as the method of linear combination of atomic orbitals (LCAO), one of the techniques most used for calculating the electronic properties of atoms, molecules, etc., by quantum methods. This text will address some of the key points for the calculation of electronic properties by the method called Hartree-Fock-Roothaan, which corresponds to the application of the linear combination of atomic orbitals using the Hartree-Fock model.
linear combination of atomic orbitals, the Pauli principle, Hartree method, Hartree-Fock method, Hartree-Fock-Roothaan method
Nelson Henrique Morgon
João Carlos de Andrade
Universidade Estadual de Campinas, Instituto de Química
João C. de Andrade
Carol C. Collins