Enrico Clementi
- pioneer in Quantum Chemistry

gives a Seminar in Stockholm

Hartree-Fock-Heitler-London computations for first and second period hydrides and homonuclear molecules.

Time and Location

May 8, 15:00. Albanova, FB55.

Abstract

The variational combination of the Hartree-Fock, HF, with the Heitler-London, HL, methods, yielding the Hartree-Fock-Heitler-London, HF-HL, method is analyzed for diatomic hydrides and homonuclear molecules of the first and second row atoms. This recent quantum chemistry development is considered in the light of the continuous evolution of hypotheses and corresponding verifications occurring in quantum chemistry.

The correlation energy correction needed in HF and HL computations is reduced in the HF-HL method to its dynamic component, since the non-dynamical correlation is accounted by explicitly considering near degeneracy and state crossing. The dynamical correlation is computed either 1) via expansion with Multi-Configuration of HF and HL functions or 2) including ionic HL structures, yielding a large fraction of the molecular extra correlation energy or 3) using the Coulomb hole density functional. The computed total and binding energies for all internuclear separations are in excellent agreement with laboratory data.

See booklet about Enrico
from Sanibel Symposia 2005
from
Quantum Theory Project
University of Florida

Photos from Stockholm