Computational Nanoscience, Lecture 15: In-Class Simulations: Hartree-Fock

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Abstract

Using a range of examples, we study the effect of basis set on convergence, the Hartree-Fock accuracy compared to experiment, and explore a little bit of molecular chemistry.

Cite this work

Researchers should cite this work as follows:

  • Jeffrey C Grossman; Elif Ertekin (2008), "Computational Nanoscience, Lecture 15: In-Class Simulations: Hartree-Fock," http://nanohub.org/resources/4503.

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Tags

  1. computational science/engineering