Numerical solution of Schrödinger’s equation in polyatomic molecules
- 15 March 1990
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 92 (6) , 3610-3612
- https://doi.org/10.1063/1.457869
Abstract
We have developed a fully numerical, basis‐set‐free algorithm for solution of the Schrödinger single‐particle equation in polyatomic molecules. As a test of the algorithm, the Hartree–Fock energy of H+3 is computed and compared with previous momentum‐space benchmarks. The present calculations are the first successful basis‐set‐free calculations in coordinate space on a polyatomic molecular system.Keywords
This publication has 11 references indexed in Scilit:
- Numerical solution of Poisson’s equation in polyatomic moleculesThe Journal of Chemical Physics, 1988
- Polyatomic SCF calculations with numerical orbitals. II. Methods to reduce integration and truncation errorJournal of Computational Physics, 1988
- Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element methodChemical Physics Letters, 1988
- A multicenter numerical integration scheme for polyatomic moleculesThe Journal of Chemical Physics, 1988
- Fully numerical hartree-fock methods for moleculesComputer Physics Reports, 1986
- Numerical hartree-fock methods for diatomic molecules: A partial-wave expansion approachComputer Physics Reports, 1986
- Completely numerical calculations on diatomic molecules in the local-density approximationPhysical Review A, 1986
- Two‐Dimensional, fully numerical molecular calculations. IV. hartree–fock–slater results on second‐row diatomic moleculesInternational Journal of Quantum Chemistry, 1985
- Numerical solution of Hartree–Fock equations for a polyatomic molecule: Linear H3 in momentum spaceInternational Journal of Quantum Chemistry, 1984
- Seminumerical SCF calculations on small diatomic moleculesChemical Physics Letters, 1974