Titlebook: Basis Sets in Computational Chemistry; Eva Perlt Book 2021 Springer Nature Switzerland AG 2021 quantum chemistry.wave function.basis sets.

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Francesco Lupi,Michele Lanzettaies, they are illustrated on the example of the plane-wave discretization of the periodic Gross-Pitaevskii model for Bose-Einstein condensates. This model shares many common features with the Hartree-Fock and Kohn-Sham models, while being mathematically simpler. Extensions to Kohn-Sham models are discussed.

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An Introduction to Discretization Error Analysis for Computational Chemists,ies, they are illustrated on the example of the plane-wave discretization of the periodic Gross-Pitaevskii model for Bose-Einstein condensates. This model shares many common features with the Hartree-Fock and Kohn-Sham models, while being mathematically simpler. Extensions to Kohn-Sham models are discussed.

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Basis Sets for Heavy Atoms,ess of the basis set used for these heavy atoms and, in most cases, the relativistic effects. Thus, this chapter addresses the basis sets for heavy elements with a focus on the understanding of transition d-metal with the potential biological application.

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https://doi.org/10.1007/978-3-030-96060-5 correlation, and convergence toward the exact, complete basis set limit. Finally, selected basis sets are presented, along with the characteristics pertinent to their construction and successful applications.

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Antonio Maturo,Rina Manuela Contini implementation of such methods for extended systems is a challenging topic. In any case, the task is to solve the Schr?dinger or Kohn-Sham equations numerically. The approximate solution is usually expanded in a basis set. The purpose of this chapter is an overview of these basis sets, with the main focus on Gaussian basis sets.