Différences entre les versions de « CTTC School 2019 »
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===Carla Calvó y Ferran Feixas=== | ===Carla Calvó y Ferran Feixas=== | ||
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| + | Molecular Mechanics and Molecular Dynamics Simulations | ||
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[[File:pdf.png]][[Media:School_cttc2019_mm_md_compressed.pdf|<big>Slides.pdf</big>]] | [[File:pdf.png]][[Media:School_cttc2019_mm_md_compressed.pdf|<big>Slides.pdf</big>]] | ||
Version du 30 juin 2019 à 16:53
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Paul Ayers
Varinia Bernales
An Introduction to Multiconfigurational Wave Function Theory
In this lecture, we will cover the fundamentals and applications of multireference wave function theory. We will review interesting applications in which multireference methods can be applied, including the electronic structure characterization of complexes and the proper selection of active spaces. Additional comparisons between multireference methods and density functional theory, together with their advantages and limitations will be discussed.
Mónica Calatayud
Modelling Surfaces: models and applications
Carla Calvó y Ferran Feixas
Molecular Mechanics and Molecular Dynamics Simulations
Daniel Finkelstein-Shapiro
Slides updated!
José Luís Gázquez
Ángel Martín Pendás
Juan E. Peralta
Verònica Postils
Eloy Ramos-Cordoba
Pedro Salvador
Atomic partitioning schemes for wavefunction analysis and effective atomic orbitals
In this lecture we will review the fundamental differences between the so-called Hilbert-space and real-space analyses of the wavefunction. We will critically compare different real-space atomic partitionings currently used in the literature. We will also introduce the concept of effective atomic orbitals, which permit to establish a link between both Hilbert-space and real-spacen analysis. finally we will illustrate their usefulness by showing how they can be used to derive oxidations states from first principles.