Skip to content
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).
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
__beispiele
_doku
README.md
_hg.filemap
atomicdrawing.pas
atoms.pas
energycalculator.pas
extmath.pas
folding.lpi
folding.lpr
geometrycalculator.pas
gtf.pas
gui.lfm
gui.pas
lewisrenderer.pas
manage.sh
molecules.pas
moscf.pas
ogldrawing.pas
stosim.pas
w32initopengl.pas

README.md

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.

You can’t perform that action at this time.