Several pairing schemes currently used to describe superfluid nuclei through Hartree-Fock-Bogolyubov (HFB) calculations are briefly reviewed. We put a particular emphasis on the regularization recipes used in connection with zero-range forces and on the density dependence which usually complement their definition. Regarding the chosen regularization process, the goal is not only to identify the...

Energies of the 44 even-parity and 40 odd-parity (4l4l) states of ions of the zinc isoelectronic sequence are determined through second order in relativistic many-body perturbation theory. Our calculations start from a Ni-like V (N−2) Dirac-Fock potential. Two alternative treatments of the Breit interaction are investigated. In the first approach, we omit Breit contributions to the Dirac-Fock p...

As electrostatic forces play a prominent role in the process of folding and binding of biological macromolecules, an examination of the method dependence of the electrostatic interaction energy is of great importance. An extensive analysis of the basis set and method dependence of electrostatic interaction energies (Ees) in molecular systems using six test dimers of α-glycine is presented. A nu...

Our gargantuan ab initio all-electron fully relativistic Dirac–Fock (DF), nonrelativistic (NR) Hartree–Fock (HF) and Dirac–Fock-Breit-Gaunt (DFBG) molecular SCF calculations for the superheavy octahedral oganesson hexatenniside OgTs6 predict atomization energies (AEs) of 9.49, −5.54 9.37 eV, at optimized Og-Ts bond distances 3.35, 3.44 3.36 Å, respectively. There are dramatic effects relativity...

Ground state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the selfconsistent field part of the calculations, the Hartree-Fock program Crystal has been used. Correlation contributions are evaluated using the coupledcluster approach with single and double excitations. This is done by means of increments derived for lo...

ABSTRACT A series of 6'-chloro-1',1'-dioxospiro[4H-benzo[d][1,3,7]oxadiazocine-4,3'(2'H)-[1,4,2]benzodithiazine]-2,6(1H,5H)dione derivatives have been synthesized from isatoic anhydride and 3-(R2-amino)-1,4,2-benzodithiazine 1,1-dioxides. Some synthetic limitations are discussed on the basis of quantum chemical calculations performed by use of the Hartree-Fock method. GRAPHICAL ABSTRACT