Novel Electronic Structure Theory

Section I: Molecular Electronic Structure Methodology and Reviews Present Status of Selected Configuration Interaction With Truncation Energy Error Carlos F. Bunge Recent Developments in Asymptotic Expansions From Numerical Analysis and Approximation Theory Avram Sidi The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules Eduardo V. Ludena, Dario Arroyo, Edison X. Salazar and Jorge Vallejo On the Laguerre Representation of Coulomb Functions and the Relation to Orthogonal Polynomials Jessica A. Del Punta, Gustavo Gasaneo and LorenzoU. Ancarani Numerical Hartree-Fock and Many-Body Calculations for Diatomic Molecules John C. Morrison and Jacek Kobus Local Effective Hartree-Fock Potentials Obtained by the Depurated Inversion Method Alejandra M.P. Mendez, Dario M. Mitnik and Jorge E. Miraglia 4-Center STO Interelectron Repulsion Integrals With Coulomb Sturmians James E. Avery and John S. Avery Recurrence Relations for Four-Electron Integrals Over Gaussian Basis Functions Giuseppe M. J. Barca and Pierre-Francois Loos Ab Initio Molecular Local Nuclear Magnetic Shielding Tensors Nabil Joudieh, Ali Bagci and Philip E. Hoggan Section II: Electron Correlation in Atomic Systems Atomic Electronic Structure Computations With Hylleraas-CI Wave Functions Frank E. Harris One-Particle Effective Potential for Helium Atom Daniel Gebremedhin and Charles Weatherford Configuration Interaction Study of the 3P Ground State of the Carbon Atom Maria B. Ruiz and Robert Troger Section III: Strong Correlation in Electronic Systems Extension of the Configuration Interaction Monte Carlo Method to Atoms and Molecules Alessandro Roggero and Francesco Pederiva Time-Dependent Linear-Response Variational Monte Carlo Bastien Mussard, Emanuele Coccia, Roland Assaraf, Matthew Otten, Cyrus J. Umrigar and Julien Toulouse Quantum Monte Carlo Calculations for Industrial Catalysts: Accurately Evaluating the H2 Dissociation Reaction Barrier on Pt(111) Philip E. Hoggan Density-Based Analysis of Spin-Resolved MP2 Method Mateusz Witkowski, Szymon Smiga and Ireneusz Grabowski Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties Patrick J. Lestrange, Mark R. Hoffmann and Xiaosong Li Hybrid Treatments Based on Determinant Seniority Numbers and Spatial Excitation Levels in the Configuration Interaction Framework Diego R. Alcoba, Alicia Torre, Luis Lain, Ofelia B. Ona, Gustavo E. Massaccesi and Pablo Capuzzi Potential Energy Curves for the LiK+ and NaK+ Molecular Ions With the Coupled Cluster Method Monika Musial, Anna Bewicz, Patrycja Skupin and Stanislaw A. Kucharski