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Relativistic Dirac–Fock calculations for closed-shell molecules

✍ Scribed by L. Pisani; E. Clementi

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
663 KB
Volume
15
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 show that accurate results on specific problems like geometry optimization can be obtained by evaluating the two-electron integrals on half the basis spinors. 0 1994 by John Wiley & Sons, Inc.

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