On the accuracy of the algebraic approximation in molecular electronic structure calculations. I. Calculations for H2+, HeH2+, H2and HeH+using basis sets of atom-centred Gaussian-type functions
- 14 May 1989
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic, Molecular and Optical Physics
- Vol. 22 (9) , 1285-1295
- https://doi.org/10.1088/0953-4075/22/9/004
Abstract
The accuracy of electronic structure calculations made within the algebraic approximation (that is by making finite basis set expansions) is compared with the results of previously reported fully numerical calculations for diatomic molecules. Sequences of even tempered basis sets of atom-centred Gaussian-type functions are employed to explore the accuracy that can be achieved in matrix calculations for the H2+, HeH+ and HeH2+ molecular ions and the H2 molecule. It is demonstrated that sub- mu Hartree accuracy can be achieved in energy calculations. The relevance of these results to the accuracy that can be achieved in studies of polyatomic studies is emphasised.Keywords
This publication has 37 references indexed in Scilit:
- H2 solved by the finite element methodChemical Physics Letters, 1987
- Basis set selection for molecular calculationsChemical Reviews, 1986
- MBPT studies of van der Waals molecules. III. The reliability of apparently accurate calculations for the magnesium dimerChemical Physics, 1986
- Accurate hartree-fock wavefunctions without exponent optimization. Limits to accuracy with constraints on orbitals near nucleiChemical Physics Letters, 1984
- Geometrical basis set for molecular computationsChemical Physics Letters, 1982
- Systematic approach to extended even-tempered orbital bases for atomic and molecular calculationsTheoretical Chemistry Accounts, 1979
- The low-lying states of hydrogen fluoride: Potential energy curves for the x 1Σ+, 3Σ+, 3Π, and 1Π statesThe Journal of Chemical Physics, 1976
- Even-tempered atomic orbitals. III. Economic deployment of Gaussian primitives in expanding atomic SCF orbitalsThe Journal of Chemical Physics, 1973
- Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row AtomsThe Journal of Chemical Physics, 1970
- Ab Initio Computations in Atoms and MoleculesIBM Journal of Research and Development, 1965