CATIVIC: Parametric quantum chemistry package for catalytic reactions: I

Abstract

Abstract A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulation techniques of parametric Hamiltonians, is presented. We describe in detail the computational procedures for modeling adsorption on a catalytic substrate, especially the parameterization scheme using examples of atomic Al and AlX bonds (X = H, N, O, Si, Fe) for atomic and molecular parameters. The code features are illustrated with the adsorption of NO on models of ZSM‐5 zeolite doped with Fe. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004