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Effective hamiltonian in the Dirac-Fock-Roothaan SCF theory

✍ Scribed by Yasuyuki Ishikawa; G.L. Malli

Publisher: Elsevier Science
Year: 1981
Tongue: English
Weight: 240 KB
Volume: 80
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(81)80068-1

No coin nor oath required. For personal study only.

✦ Synopsis

In the Dirac-Fock-Roothaan SCF calculations on atoms and molecules, we have variational instability due to the negativeenergy spinor admixture to the positiveenergy spinors. IVe give a prescription on how to avoid such an instabdity. The method we propose is analogous to the lagrangian multiplier technique in the pseudo-potential and open-shell SCF theories

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