Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method
- 1 December 1990
- journal article
- Published by IOP Publishing in Physica Scripta
- Vol. 42 (6) , 692-696
- https://doi.org/10.1088/0031-8949/42/6/011
Abstract
The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.Keywords
This publication has 27 references indexed in Scilit:
- Relativistic all-order pair functions from a discretized single-particle Dirac HamiltonianPhysical Review A, 1989
- Numerical MCSCF in One and Two DimensionsPublished by Springer Nature ,1989
- Fully numerical hartree-fock methods for moleculesComputer Physics Reports, 1986
- An atomic multiconfigurational Dirac-Fock packageComputer Physics Communications, 1980
- A multiconfiguration relativistic DIRAC-FOCK programComputer Physics Communications, 1975
- Application of the equations-of-motion method to the excited states of N2, CO, and C2H4The Journal of Chemical Physics, 1973
- Electronic Structure of Diatomic Molecules. VI.A. Hartree—Fock Wavefunctions and Energy Quantities for the Ground States of the First-Row Hydrides, AHThe Journal of Chemical Physics, 1967
- Relativistic Self-Consistent-Field Theory for Closed-Shell AtomsPhysical Review B, 1967
- Relativistic Self-Consistent-Field Theory for Closed-Shell AtomsPhysical Review B, 1967
- Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular IonsThe Journal of Chemical Physics, 1966