Numerical calculation of one-electron properties from SCF–Xα–SW wavefunctions for LiH
- 1 November 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 65 (9) , 3687-3697
- https://doi.org/10.1063/1.433557
Abstract
One‐electron properties of LiH, including the dipole and quadrupole moments, are calculated with SCF–Xα–SW wavefunctions. The effect of the parameters of the SCF–Xα–SW method on the results has been studied. Use is made of numerical quadrature with diophantine points in the evaluation of integrals. The results are compared with those obtained with standard Hartree–Fock and configuration interaction calculations for LiH, and semiquantitative agreement is found.Keywords
This publication has 36 references indexed in Scilit:
- SC Cellular multiple scattering in molecular electronic structure calculationsInternational Journal of Quantum Chemistry, 1975
- Numerical integration techniques for quantum chemistryTheoretical Chemistry Accounts, 1975
- Molecular orbitals of PtF6 and E110 F6 calculated by the self-consistent multiple scattering Xα methodThe Journal of Chemical Physics, 1974
- A non-relativistic SCF atomic program to compute one-electron energies, total energies, and slater integralsComputer Physics Communications, 1974
- Multiple scattering theory beyond the muffin-tin approximationInternational Journal of Quantum Chemistry, 1974
- Rydberg states in H2OThe Journal of Chemical Physics, 1973
- Non-muffin-tin charge density corrections to multiple-scattering-Xα-methodInternational Journal of Quantum Chemistry, 1973
- Future prospects for the Xα methodInternational Journal of Quantum Chemistry, 1973
- A quasi-Monte Carlo method for computing double and other multiple integralsAequationes mathematicae, 1970
- Zur angenäherten Berechnung mehrfacher IntegraleMonatshefte für Mathematik, 1962