Relativistic Dirac–Fock calculations for
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L. Pisani; E. Clementi
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Article
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1994
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John Wiley and Sons
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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