Basis set convergence of the Hartree-Fock and the correlation energy is examined for the hydrogen bonded infinite bent chains (HF)∞ and (HCl)∞. We employ series of correlation consistent basis sets up to quintuple ζ quality together with a coupled cluster method (CCSD) to describe electron correlation on ab initio level. The Hartree-Fock energy converges rapidly with increasing basis set qualit...

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 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...

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, ...

Articles you may be interested in Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories Capturing static and dynamic correlations by a combination of projected Hartree-Fock and density functional theories J. Bounds on the overlap of the Hartree-Fock, optimized effective potential, and density functional approximations wit...

We present the code HF-SHELL for solving self-consistent mean-field equations configuration-interaction shell model Hamiltonians in proton-neutron formalism. The can calculate both ground-state and finite-temperature properties Hartree-Fock (HF), HF+Bardeen-Cooper-Schrieffer (HF+BCS), Hartree-Fock-Bogoliubov (HFB) approximations. Particle-number projection after variation is incorporated to red...

The Hartree-Fock-Bogoliubov (HFB) equations in coordinate representation are solved exactly, i.e., with correct asymptotic boundary conditions for the continuous spectrum. The calculations are performed with effective Skyrme interactions. The exact HFB solutions are compared with HFB calculations based on box boundary conditions and with resonant continuum Hartree-Fock-BCS (HF-BCS) results. The...

The Hartree-Fock-Bogoliubov (HFB) equations in coordinate representation are solved exactly, i.e., with correct asymptotic boundary conditions for the continuous spectrum. The calculations are performed with effective Skyrme interactions. The exact HFB solutions are compared with HFB calculations based on box boundary conditions and with resonant continuum Hartree-Fock-BCS (HF-BCS) results. The...

We prove that in an exact, unrestricted Hartree-Fock calculation each energy level of the Hartree-Fock equation is either completely lled or completely empty. The only assumption needed is that the two-body interaction is| like the Coulomb interaction|repulsive; it could, however, be more complicated than a simple potential, e.g., it could have tensor forces and velocity-dependence. In particul...

Ab initio periodic Hartree-Fock (HF) theory was used to determine the elastic constants and selected phonon frequencies of bulk MgO; the accuracy of a posteriori correlation corrections to the periodic Hartree-Fock calculations is also discussed. Inc)usion of difFuse atomic orbitals in the MgO basis was necessary to accurately describe elastic distortions and phonon vibrations of the solid. The...