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  • Tutorial
    • Extended tight binding
    • Conformational ensembles
    • Solvation effects
    • Reaction path search
  • External references
    • xTB Hamiltonian
    • CREST documentation
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Tutorial

Tutorial#

This section contains the tutorials for the extended tight binding and solvation session of the DFTB+ school in Daresbury.

  • Extended tight binding
    • Calculation setup
    • Using parameter files
    • Summary
    • Literature
  • Conformational ensembles
    • Setting up CREST
    • Environment effects on side-chains
    • Summary
    • Literature
  • Solvation effects
    • Partition coefficients
    • Summary
    • Literature
  • Reaction path search
    • Setting up GSM
    • Cycloalkane inversion
    • Diels-Alder reaction
    • Claisen rearrangement reaction
    • Transition metal reactions
    • Summary
    • Literature

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DFTB+ school in Daresbury

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Extended tight binding

By Sebastian Ehlert
© Copyright 2022 Sebastian Ehlert.