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Some considerations about Dirac–Fock calculations

✍ Scribed by A. Canal Neto; P.R. Librelon; E.P. Muniz; F.E. Jorge; R. Colistete Júnior


Book ID
114141343
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
82 KB
Volume
539
Category
Article
ISSN
0166-1280

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Relativistic Dirac–Fock calculations for
✍ L. Pisani; E. Clementi 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 663 KB

A new code has been written to perform relativistic Dirac-Fock self-consistent field (SCF) calculations on closed-shell molecules of any symmetry. The choice of the basis set allows us to work at different levels of approximation depending on the precision required. Calculations on the H2Po molecule