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StatPhys Projekt FS19

Thema: Calculate forces from an electronic structure method (Born–Oppenheimer MD)

Links

[Diels-Alder Reaktion] (https://de.wikipedia.org/wiki/Diels-Alder-Reaktion)

[Diels-Alder Reaktion Englisch] (https://en.wikipedia.org/wiki/Diels–Alder_reaction#The_dienophile)

[Born-Oppenheimer] (https://de.wikipedia.org/wiki/Born-Oppenheimer-Näherung)

[Born-Oppenheimer] (https://en.wikipedia.org/wiki/Born–Oppenheimer_approximation)

[Original Born-Oppenheimer paper Englisch] (http://elib.bsu.by/bitstream/123456789/154381/1/1927-084%20AP%20Born%20%26%20Oppenheimer%20-%20On%20the%20Quantum%20Theory%20of%20Molecules.pdf)

Todo

Bond-Order - Leo Loopen über Velocities, output anpassen dftb vs pm6 folie

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