Gaussian-basis sets

Tables of atomic densities from H to Kr

Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism

Desenvolupament computacional de la semblança molecular quàntica

Starting with the electron probability function and its mathematical constraints, Atomic Shell Approximation (ASA) densities are developed, and algorithms for maximizing similarity between molecular densities are presented. Further, algorithms for similarity among Bader atoms are covered, and a definition of similarity for crystalline structures related to softness in superconductivity is introduced.

Atomic Shell Approximation: Electron density fitting algorithm restricting coefficients to positive values