Showing papers by "Gustavo E. Scuseria published in 1984"
TL;DR: In this article, the IPPP method was extended to include the orbital and dipolar interactions of spin-spin coupling constants, and calculations of the through-space components of FF couplings were carried out at the INDO level of approximation in fluorinated derivatives of cis-fluoropropene.
24 citations
TL;DR: In this article, different path contributions to the Fermi contact term of carbon-hydrogen coupling constants in several bicycloalkanes were calculated using the "inner projections of the polarization propagator" (IPPP) approach.
Abstract: Different path contributions to the Fermi contact term of carbon-hydrogen coupling constants in several bicycloalkanes were calculated using the ‘inner projections of the polarization propagator’ (IPPP) approach. The ground-state wave functions were calculated at the INDO level of approximation. Three and four-bond contributions to the couplings, and the through-space transmission via the rear lobes of the CX (X H, F) bonds attached to the bridgehead carbon atoms, were calculated. The additivity of these contributions compared with the total INDO couplings is good. Similar paths in different molecules give dissimilar contributions to the couplings.
23 citations
TL;DR: In this article, the convergence features of level-shifting convergence-forcing techniques are analyzed and the connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree-Fock hydrogen molecule is discussed.
Abstract: Hartree-Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level-shifting convergence-forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree-Fock hydrogen molecule is discussed.
22 citations