Publisher Summary This chapter provides a summary of the relativistic calculations on
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …

Several recent papers present estimates of physical and chemical properties of super-heavy
elements based on combinations of periodic table trends and relativistic Hartree-Fock (DHF) …

The relativistic Hartree–Fock–Roothaan (RHFR) formalism for closed‐shell molecules is
given. The wavefunction for such systems is taken as a single Slater determinant of 4 …

The basis of self-consistent local density theory used in the fully relativistic Dirac-Slater
model is briefly reviewed. Moment-polarized extensions of theory are developed to treat …

In this work, the two-center Dirac equation is solved numerically using an extension of an
adapted B-spline basis set method previously implemented in relativistic atomic calculations …

A new procedure for constructing double group symmetry functions is presented. Using this
method integrals over Hermitian operators can become real quantities, even though the …

A model-potential Hamiltonian is proposed which reproduces spin-orbit splittings,
intercombination effects and relativistic orbital reorganisations in the valence shell of heavy …

Ab initio all-electron fully relativistic molecular spinor (RMS) Dirac–Fock (DF) self-consistent
field (SCF) and nonrelativistic limit Hartree–Fock (HF) calculations are reported at four Rf–Cl …

The time reversal symmetry of an N-electron Hamiltonian is imposed on the corresponding
Hartree-Fock operator. This is ensured by a Slater determinant whose one-electron …

Abstract Relativistic Hartree–Fock–Roothaan (RHFR) self-consistent field theory for
molecules developed by Malli and Oreg (J Chem Phys 63, 830, 1975) is reviewed. Ab initio …