The ability of unrestricted Hartree–Fock (UHF), Møller–Plesset (MP2), density functional theory (DFT), and hybrid density functional/Hartree–Fock methodologies to describe the structure and spin-state energetics of iron porphyrins was assessed. In the first place, these techniques have been applied to Fe, Fe+, Fe2+, and Fe3+ for which HF calculations overestimate energy gaps, favoring stabiliza...

The stereochemical study of flexible stereogenic carbon chains, such as those of many novel natural products, is a particularly challenging task. Recent applications of our group on the so-called “J-based approach”, a methodology relying on a detailed analysis of homonuclear (H–H) and heteronuclear (C–H) 2,3J couplings, include the study of the sphinxolide family of antitumor macrolides, a grou...

We discuss axially symmetric time-dependent Hartree-Fock calculations using a finite-range modification of the Skyrme energy functional. The finite-difference forms of the coordinate-space time-dependent Hartree-Fock equations, the method of time evolution, and other numerical aspects are presented. Detailed results for 84Krinduced deep-inelastic collisions with 208Pb at E 1,b = 494 MeV and wit...

Rotation-induced time-odd components in the nuclear mean field are analyzed using the Hartree-Fock cranking approach with effective interactions SIII, SkM*, and SkP. Identical dynamical moments J (2) are obtained for pairs of superdeformed bands 151 Tb(2)– 152 Dy(1) and 150 Gd(2)– 151 Tb(1). The corresponding relative alignments strongly depend on which time-odd mean-field terms are taken into ...

Abstract In this paper we illustrate the advantage of addressing size-intensive properties target regions without first converging ground-state energy that region. We use local occupied and virtual orbitals to separate orbital space NH $$_3$$ 3 clusters into an for region (...

We calculate binding energies of four molecular solids using the Hartree-Fock (HF) and second-order M{\o}ller-Plesset perturbation theory (MP2). obtain within many-body expansion (MBE) as well periodic boundary conditions (PBC) to compare both approaches. The systems we study are methane, carbon dioxide, ammonia, methanol. use tight convergence settings with a high precision, estimate uncertain...

This paper is devoted to the Hartree-Fock model with temperature in the euclidean space. For large classes of free energy functionals, minimizers are obtained as long as the total charge of the system does not exceed a threshold which depends on the temperature. The usual Hartree-Fock model is recovered in the zero temperature limit. An orbital stability result for the Cauchy problem is deduced...

EJectron density distriiutions, derived from ap initio molecular wavefunttions, have been calculated for CNand SCNions. From these dynamic densities were calculated assuming-rigid body thermal. vibrations of the molecules. Comparison with the difference density in NaCN + 2&O, NaSCN and N&SCW, observed by X-ray diffraction, is fair. Remaining differences between theory and experiment are discuss...

Ground-state deformations, binding energies, and potential energy surfaces have been calculated for eveneven dysprosium isotopes between 160Dy and 180Dy in the framework of density-dependent Hartree-Fock calculations with BCS pairing correlations. Further deformed Hartree-Fock with angular-momentum projection and band-mixing calculations explore the yrast spectra of the nuclides approaching the...

Closed-form expressions for the first three terms in the perturbation expansion of the exact energy and Hartree-Fock energy of the lowest singlet and triplet states of the Hooke's law atom are found. These yield elementary formulas for the exact correlation energies (-49.7028 and -5.807 65 mE(h)) of the two states in the high-density limit and lead to a pair of necessary conditions on the exact...