Www.eu-eela.org E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC.

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E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC.

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E-science grid facility for Europe and Latin America E2GRIS1 Jaime Parada, Edgar Perdomo – UCV Itacuruça (Brazil), 2-15 November 2008 CATIVIC

Itacuruça (Brazil), E2GRIS1, – Motivation Simulation of Complex Systems are involved in Technological Problems. PQMs have been used for modeling systems such as GroEl-GroES-Chaperinone of atoms Processes with multiple steps require fast and efficient computational tools.

Itacuruça (Brazil), E2GRIS1, – Strategic Development The necessity to have a software well suited for the specific technological problem. The independence of expensive commercial software and the la possibility to perform research for the development of new programs. Modeling allows to predict material properties. Experimental instrumental analysis is very expensive. Modeling permit to save time and money in the improvement of new materials.

Itacuruça (Brazil), E2GRIS1, – Introducing CATIVIC are software applications used by chemists, chemical engineers, biochemists, physicists and others for research in traditional and emerging areas of chemical interest. Starting from the basic laws of quantum mechanics, CATIVIC predict the energies, molecular structures, and vibrational frequencies of molecular systems. They can be used to study molecules and reactions under a wide range of conditions.

Itacuruça (Brazil), E2GRIS1, – Módulo CATIVIC Módulo de Obtención de Parámetros Módulo de Lectura (Principal) Módulo de Adsorción Módulo Curva de Energía Potencial, Anáisis Interacción en la Adsorción Módulo del Adsorbente Nano-partícula: Búsqueda de Estados Electronicos Técnicas de Relajación Módulo Analisis de Datos, Salida Módulo MC de Cálculo Esquema de Modulación de MPCs para Catálisis

Itacuruça (Brazil), E2GRIS1, – CATIVICMod ule Obtain Parameters Lecture Module (Principal) Diffusion of Products, Desorption Process Adsorption, Search for Docking Potential Energy Curve Module, Adsorption Interaction Analysis Reaction Path Transition State Adsorbent Nano-particle: Electronic and Spin States Search, Relaxation Techniques Module of Reactants, Energy Barriers Output Analysis QM Module for Calculations Dopants, Activation Sites Scheme Scheme of PQM Software Modulation for Catalysis PQM Software Modulation for Catalysis

Itacuruça (Brazil), E2GRIS1, – CATIVIC/Gaussian in the Past… Getting and Running the Software 1.Get the source/binary package. 1.Install the source/binary package. 1.Configure and compile the package. 1.Prepare a jobname.in/jobname.com file for CATIVIC/ input, then type: jobname.in/jobname.com

Itacuruça (Brazil), E2GRIS1, –

Itacuruça (Brazil), E2GRIS1, – Questions … 9