Atomic and molecular calculations with the model potential method. III
- 15 February 1975
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 62 (4) , 1509-1512
- https://doi.org/10.1063/1.430614
Abstract
Theoretical and computational possibilities of the model potential method are examined especially with respect to the feasibility of the semi−ab initio calculation of large molecular systems containing heavy atoms. The separate treatment of the valence and the core regions would enable us to handle more effectively the excitations of valence electrons and also to perform a relativistic calculation on the deep−seated core states.Keywords
This publication has 4 references indexed in Scilit:
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- Valence-electron-only calculations of electronic structureChemical Physics Letters, 1973
- Projection Operators in Hartree-Fock TheoryPublished by Elsevier ,1973
- On the Pi-Electron Approximation and Its Possible RefinementThe Journal of Chemical Physics, 1956