Non-empirical pseudo-potentials for molecular calculations
- 1 November 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 36 (5) , 1341-1357
- https://doi.org/10.1080/00268977800102401
Abstract
Our non-empirical pseudo-potential method is tested on the molecules ScH3, TiH3F, MnO4 -, Zn(CH3)2 and Pd(CO)4. The calculations are performed with the PSIBMOL algorithm, described in paper I (Molec. Phys., 1977, 33, 159) at the independent particle restricted Hartree-Fock level with minimal and double-zeta basis sets of Slater orbitals expanded in gaussian functions. The agreement between pseudo-potential and all-electron calculations for these molecules is as good as for non-transition element compounds as concerns valence molecular orbital energies and expectation values of various one-electron operators. The general conclusion of this series (papers I, II and III) is that our non-empirical pseudo-potential method can now be used as a routine tool to predict efficiently the ground-state valence electronic properties of molecules containing any atom of the Periodic Table as far as relativistic effects remain unimportant.Keywords
This publication has 27 references indexed in Scilit:
- Valence band and Zn 3d energy levels in Me2Zn from photoelectron spectra and pseudopotential ab initio calculations: electric field gradients in gas phase Zn compoundsChemical Physics Letters, 1977
- Generalized valence bond studies of the electronic states of methylenenickel and methylnickelJournal of the American Chemical Society, 1977
- Theoretical studies of the oxidized and reduced states of a model for the active site of rubredoxinJournal of the American Chemical Society, 1977
- Molecular description of dioxygen bonding in hemoglobin.Proceedings of the National Academy of Sciences, 1977
- Pseudopotential calculations: some electronic properties of zinc dichlorideChemical Physics Letters, 1977
- Non-empirical calculations with valence-shell molecular orbitalsJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1977
- Generalized valence bond description of the low-lying states of nickel carbonyl (NiCO)Journal of the American Chemical Society, 1976
- A molecular complex model for the chemisorption of hydrogen on a nickel surfaceSurface Science, 1976
- Molecular pseudopotential calculations on transition-metal complexes: Ni(CO)4, Pd(CO)4, and Pt(CO)4Chemical Physics Letters, 1976
- Fe and Ni AB initio effective potentials for use in molecular calculationsChemical Physics Letters, 1974