The ab initio model potential method. Main group elements

Ab initio group model potentials including electron correlation effects

A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole molecule or a chemical group within a density functional theory framework, is reported. The one-electron part of the Kohn–Sham equations is modified by incorporation of a Coulomb operator, which accounts for the classical electron interaction arising from the group. Exchange a...

Vibrational Spectra of Bis(dmit) Complexes of Main Group Metals: IR, Raman and Ab Initio Calculations

Este trabalho apresenta uma investigação teórico-experimental dos espectros infravermelho/ Raman de diversos metais representativos coordenados com 1,3-ditiol-2-tiona-4,5-ditiolato (dmit), a saber [NEt 4 ] 2 [Zn(dmit) 2 ], [NEt 4 ][Sb(dmit) 2 ] e [NEt 4 ][Bi(dmit) 2 ]. Os espectros IV/Raman de todos os sólidos e também o espectro IV em solução do composto [NEt 4 ] 2 [Zn(dmit) 2 ] foram registra...

The ab-initio density matrix renormalization group in practice.

The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of a...

An ab initio Potential Energy Surface for the Ne-CO

Ab initio study of the intermolecular potential of Ar–H2O