The present work is a review on the main theoretical and computational aspects of the
Density Functional Theory (DFT). A possible correlation between the DFT and an ab initio …

O Programa BEM Biomassa-Energia-Materiais é fundamentado na aplicação da ciência e
tecnologia de metais refratários para fabricação de reatores químicos para processamento …

Dentre os modelos matemáticos utilizados para representar a estrutura eletrônica de
sistemas microscópicos um dos mais valiosos é o modelo de Hartree-Fock [1]. O maior …

The Weizmann-n theories are characterized by a rigorous and well-defined series of ab
initio calculations avoiding any empirical correction. W1 and W2 are two compound methods …

The structural characteristics and reactivity of the gas-phase FSi (OCH3) 2 (OCH2)-ion were
investigated by a combination of ab initio calculations and FT-ICR techniques. The …

Numerical integration of the integral version of the Hartree-Fock equations recovers the
usual Hartree-Fock-Roothaan equations. Comparing the two methods, calculation of …

Distributed universal even‐tempered basis sets have been developed over recent years that
are capable of supporting Hartree–Fock energies to an accuracy approaching the sub …

Quantum chemistry describes the hydrogen atom as one of the few systems that permits an
exact solution of the Schrödinger equation. Students tend to consider that little can be …

Universal basis sets from all-electron calculations can be adapted to be used along with
pseudopotentials by the generator coordinate method (GCM). Calculations carriedout with …

Ab initio calculations have been performed to determine the molecular structure and proton
affinity of a set of molecules. The basis sets were developed for pseudopotentials using the …