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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.
 
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.
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[[File:pdf.png]][[Media:Cttc_2019_quito_vb.pdf|<big>Slides.pdf</big>]]
 
[[File:pdf.png]][[Media:Cttc_2019_quito_vb.pdf|<big>Slides.pdf</big>]]
  

Version du 30 juin 2019 à 16:51

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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.

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Mónica Calatayud

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Carla Calvó y Ferran Feixas

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Daniel Finkelstein-Shapiro

Slides updated!

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Notebook

José Luís Gázquez

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Ángel Martín Pendás

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Juan E. Peralta

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Verònica Postils

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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.

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Alberto Vela

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Joel Yuen-Zhou

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