Relativistic self-consistent-field calculations with the squared Dirac operator
- 1 June 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 29 (6) , 2993-3006
- https://doi.org/10.1103/physreva.29.2993
Abstract
A four-component relativistic self-consistent-field scheme based on the squared Dirac operator is presented. Just as in the one-electron case, discussed previously [Chem. Phys. Lett. 78, 341 (1981)], the variation principle holds and no variational collapse appears if the expansion method is applied. Numerical results with scalar Gaussian-lobe basis sets are given for He, Li, Be, , and LiH.
Keywords
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