Hartree-Fock-Slater calculations

Becke A D 1983 Numerical Hartree-Fock-Slater calculations on diatomic molecules J. Chem. Phys. 76 6037 5 Case D A 1982 Electronic structure calculation using the Xa method Ann. 

Baerends, E. J., Ellis, D. E., Ros, P., 1973, Self-Consistent Molecular Hartree-Fock-Slater Calculations I. The... 

E.J. Baerends et al., Self-consistent molecular Hartree-Fock-Slater calculations I. The computational procedure. Chem. Phys. 2, 41-51 (1973)... 

Model A a single S04 anion cluster, DV-Xa Hartree-Fock-Slater calculations and the self consistent charge (SCC) scheme was utilized. Atomic contributions... 

For the same reasons as in the nonrelativistic case the availability of a numerical solver of the DHF equations for molecules would be very much desired. One possible way to proceed would be to deal with the DHF method cast in the form of the second-order equations instead of the system of first-order coupled equations and try to solve them by means of techniques used in the FD HF approach. The FD scheme was used by Laaksonen and Grant (50) and Sundholm (51) to solve the Dirac equation. Sundholm used the similar approach to perform Dirac-Hartree-Fock-Slater calculations for LiH, Li2, BH and CH+ systems (52,53). 

Instead of relying on experimental data for the ionization potentials, the essential EH energy (H ) and orbital contraction Q parameters can also be deduced from theoretical calculations [115,116]. Recently, a complete set of EH parameters has been derived from atomic Hartree-Fock-Slater calculations (an early form of density-functional theory, see Section 2.12) which were also adjusted to fit some experimental data. The parameter set thus derived [117] includes exchange, some correlation, and also the influences of relativity for convenience, we include these data in Table 2.1. These parameters may be used to study the trends in the periodic table and, also, to perform simple calculations. Other sets of EH parameters, from very different sources, are also available. These then typically include better basis sets (such as double- parameters for d orbitals) although they are less self-consistent for the whole periodic table. 

Hartree-Fock-Slater Calculations. I. The Computational Procedure. 

Relativistic corrections have also been included in DFT calculations using perturbation theory, first by Herman and Skillman (1963) and later by Snijders and Baerends (Snijders 1979, Snijders and Baerends 1977, 1978). Following a non-relativistic Hartree-Fock-Slater calculation, first-order perturbation theory was used to calculate the relativistic corrections from the Breit-Pauli terms of 0(c ). Herman and Skillman applied this approach to first order only for the energies. 

Also available are the results of relativistic relaxed-orbital ab initio calculations of L-shell Coster-Kronig transition energies for all possible transitions in berkelium atoms [75], relativistic relaxed-orbital Hartree-Fock-Slater calculations of the neutral-atom electron binding energies in berkelium [76], and... 

Fig. 24.5 Relativistic splitting of radii of valence electrons of antimony, bismuth, and element 115 (relativistic Hartree-Fock-Slater calculations).

Desclaux [11] performed true relativistic Dirac-Fock calculations with exchange to obtain orbital binding energies for every atom. Relativistic Hartree-Fock-Slater calculations were made by Huang et al. [12] and later improved by ab initio Dirac-Hartree-Slater wave functions for elements with Z = 70 to 106 in [13]. 

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