The optimized effective potential equations for atoms have been solved by parametrizing the potential. The expansion is tailored to match the known asymptotic behaviour of the effective potential at both short and long distances. Both single configuration and multi-configuration trial wavefunctions are implemented. Applications to several atomic systems are presented, improving on previous work...

We revisit the Hartree-Fock (HF) calculation for the uniform electron gas, or jellium model, whose predictions--divergent derivative of the energy dispersion relation and vanishing density of states (DOS) at the Fermi level--are in qualitative disagreement with experimental evidence for simple metals. Currently, this qualitative failure is attributed to the lack of screening in the HF equations...

Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...

Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes...

Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

we have studied the adsorption processes of h2 on the v (100) surface of vanadium using self consistent field theory.dissociative adsorptions of h2 are significantly favored compared to molecular adsorptions. there is a significant charge transfer from the first layer of the vanadium surface to the hydrogen atoms. three possible adsorption sites, top, bridge and center site, were considered in ...

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutr...

In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin-density wave state. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems and analytic techniques, we study the unrestricted HF ground state of the three-dimensional electron gas. At high density, we find broken spin symmetry states with a near...