The molecular geometry of complex of adenine with 8 water molecules was calculated with Hartree-Fock (HF). The standard 6-31G(d) basis set has been employed. The existence of C-H…O Hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. We optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...

The ground state properties of the nuclei are generally calculated using two different methods, namely Skyrme and Gogny force methods. We have nucleon densities Copper isotopes by Hartree-Fock-Skyrme (using Woods-Saxon Potential) (SHF-WS), Harmonic Oscillator (SHF-HO), Hartree-Fock-Bogolyubov-Skyrme (HFB-S) Hartree-Fock-Bogolyubov-Gogny (HFB-G) In first rms (root mean square) radii for both pro...

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 ...

We study the renormalization problem for the Hartree–Fock approximation of the O(N)−invariant φ model in the symmetric phase and show how to systematically improve the corresponding diagrammatic resummation to achieve the correct renormalization properties of the effective field equations, including Renormalization–Group invariance with the one–loop beta function. These new Hartree–Fock dynamic...

Using the recently introduced maximum overlap method and Hartree–Fock Perturbation Theory (HFPT), we compute Hartree–Fock (HF) wavefunctions for triplet 1s ns states of the helium atom. Comparison with near-exact results from Nakatsuji’s free ICI method reveals that HF theory provides a simple route to accurate energies of these Rydberg states, especially for large n. © 2009 Wiley Periodicals, ...

We describe the implementation of analytical Hartree-Fock gradients for periodic systems in the code CRYSTAL, emphasizing the technical aspects of this task. The code is now capable of calculating analytical derivatives with respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions (i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and unrestricted ...

We investigate the existence of holomorphic Hartree–Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree–Fock solutions for H2 and H42+ and report the emergence of holomorphic solutions at points of symmetry breaking. Finally, we find these holomorphic solutions for H4 and use them as a basis for Non-Orthogonal Configuration Interaction at a range of rectangu...