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===José Luís Gázquez===
 
===José Luís Gázquez===

Version du 28 juin 2019 à 04:39

<<< CTTC 2019 School main page

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

Pdf.pngSlides.pdf

Carla Calvó y Ferran Feixas

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Daniel Finkelstein-Shapiro

Slides updated!

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Notebook

José Luís Gázquez

Farnaz Heidar-Zadeh

Ángel Martín Pendás

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Juan E. Peralta

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Verònica Postils

Eloy Ramos-Cordoba

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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.

Pdf.pngSlides.pdf

Alberto Vela

Joel Yuen