Molecular magnetizabilities have been calculated at the Hartree-Fock level for a series of diamagnetic molecules: H20, NH3 , CH4 , PH3 , H2S, CO2 , CSO, CS2 , and C3H4 • Gauge invariance is imposed by the use of London atomic orbitals. The results are compared to those obtained with the IGLO (individual gauge for localized orbitals) method and are found to converge faster to the basis set limit...

Spontaneous fission barriers, quadrupole inertia tensor, and zero-point quadrupole correlation energy are calculated for 252,256,258 Fm in the framework of the self-consistent Skyrme-Hartree-Fock+BCS theory. Two ways of computing collective inertia are employed: the Gaussian Overlap Approximation to the Generator Coordinate Method and cranking ansatz. The Skyrme results are compared with those ...

.......................................................................................................... 5 Chapter 1 – Introduction ............................................................................. 8 1.1 Carbon Nanomaterials ............................................................................................9 1.2 Applications of Carbon Nanotubes ..............................

The result of removing heavy particles with different mass from the theory spectrum can be described at low energy by effective action, which is an asymptotic series in inverse powers mass. It demonstrated how leading terms calculated on basis Fock–Schwinger proper time method. Theory broken $$U(3) \times U(3)$$ chiral symmetry considered to illustrate this approach. shown that masses lead form...

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 show how the linear delta expansion, as applied to the slow-roll transition in quantum mechanics, can be recast in the closed time-path formalism. This results in simpler, explicit expressions than were obtained in the Schrödinger formulation and allows for a straightforward generalization to higher dimensions. Motivated by the success of the method in the quantummechanical problem, where it...

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...