On the transferability of energy adjusted pseudopotentiais: a calibration study for XH4(X=C, Si, Ge, Sn, Pb)
- 1 May 1994
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 82 (1) , 3-11
- https://doi.org/10.1080/00268979400100024
Abstract
The accuracy of recently published quasi-relativistic energy-adjusted pseudo-potentials for the main-group elements is tested in molecular calculations for spectroscopic constants and atomization energies of the group 14 tetrahydrides. Comparison with all-electron benchmark calculations, at the SCF level, and with experimental data, at the MR-ACPF level, reveals deviations of only 0·01 Å for bond lengths and 0·1 eV for atomization energies. In addition, the SCF dipole polarizabilities of Pb and PbH4 agree to better than 10% with reliable all-electron results.Keywords
This publication has 26 references indexed in Scilit:
- The abinitio model potential method. Cowan–Griffin relativistic core potentials and valence basis sets from Li (Z = 3) to La (Z = 57)Canadian Journal of Chemistry, 1992
- All-electron molecular Dirac–Hartree–Fock calculations: Properties of the XH4 and XH2 molecules and the reaction energy XH4→XH2+H2, X=Si, Ge, Sn, PbThe Journal of Chemical Physics, 1992
- Relativistic all-electron molecular Hartree-Fock-Dirac-(Breit) calculations on CH4, SiH4, GeH4, SnH4, PbH4Theoretical Chemistry Accounts, 1992
- Medium-size polarized basis sets for high-level-correlated calculations of molecular electric propertiesTheoretical Chemistry Accounts, 1992
- All-electron molecular Dirac–Hartree–Fock calculations: The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4The Journal of Chemical Physics, 1991
- Medium-size polarized basis sets for high-level-correlated calculations of molecular electric propertiesTheoretical Chemistry Accounts, 1991
- Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operatorsPhysical Review A, 1986
- Relativistic Effects in Chemical SystemsAnnual Review of Physical Chemistry, 1985
- A second order multiconfiguration SCF procedure with optimum convergenceThe Journal of Chemical Physics, 1985
- Non-empirical pseudopotentials for molecular calculationsMolecular Physics, 1977