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Relativistic Dirac–Fock calculations for closed‐shell molecules
Author(s) -
Pisani L.,
Clementi E.
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540150410
Subject(s) - spinor , open shell , dirac (video compression format) , basis (linear algebra) , fock space , dirac equation , basis set , physics , symmetry (geometry) , field (mathematics) , quantum mechanics , work (physics) , relativistic quantum chemistry , shell (structure) , molecule , mathematics , geometry , materials science , pure mathematics , neutrino , composite material
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 H 2 Po 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. © 1994 by John Wiley & Sons, Inc.