the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...

An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground states of crystalline lithium fluoride and lithium chloride, without the use of any pseudo or model potentials. Quantities such as total energy, x-ray structur...

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...

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...

A self-consistent , non-perturbative scheme of approximation is proposed for arbitrary interacting quantum systems by generalization of the Hartree method.The scheme consists in approximating the original interaction term λHI by a suitable ’potential’ λV (φ) which satisfies the following two requirements: (i) the ’Hartree Hamiltonian’ Ho generated by V (φ) is exactly solvable i.e, the eigen sta...

Chance, B. (1948). Nature, Lond., 161, 914. Chance, B. (1949a). Science, 109, 204. Chance, B. (1949b). J. biol. Chem. 180, 947. Chance, B. (1950). J. biol. Chem. 182, 649. Chance, B. (1952a). J. biol. Chem. 194, 471. Chance, B. (1952b). Arch. Biochem. Biophys. 41, 416. Chance, B., Greenstein, D. S. & Roughton, F. J. W. (1952). Arch. Biochem. Biophy8. 37, 301. Chodat, R. & Bach, A. (1903). Ber. ...

Within the Hartree-Fock approximation the ground state of the composite fermion metal is found. We observe that the single-particle energy spectrum is dominated by the logarithmic interaction exchange term which leads to an infinite jump of the singleparticle energy at the Fermi momentum. It is shown that the Hartree-Fock result brings no corrections to the RPA Fermi velocity.