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chemistry
Repository for a (failed) high school project, trying to simulate the molecular bonds quantum-theoretically and optimize it to determine the structure of the respective molecul, including project "thesis" (German).
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Chemistry
A high school project, trying to simulate the molecular bonds quantum-theoretically and optimize it to determine the structure of the respective molecul
Does not work because there are far too many variables for numerical optimizations of the structure even in trivial molecules (and there might be some bugs/misunderstandings in the QT energy calculation part), but it is still a nice molecule visualizer and Lewis scheme drawer.
The German documentation describes it and the used formulas in great detail.