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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.

How to clone

You can clone this repository with
hg clone

directory / @ :6da96eadefe8

name size permissions
[up] drwxr-xr-x
dir. __beispiele/ drwxr-xr-x
dir. _doku/ drwxr-xr-x
file 534 -rw-r--r--
file _hg.filemap 65 -rw-r--r--
file atomicdrawing.pas 6204 -rwxr-xr-x
file atoms.pas 1924 -rwxr-xr-x
file energycalculator.pas 15408 -rwxr-xr-x
file extmath.pas 21442 -rwxr-xr-x
file folding.lpi 12644 -rwxr-xr-x
file folding.lpr 456 -rwxr-xr-x
file geometrycalculator.pas 8972 -rwxr-xr-x
file gtf.pas 15999 -rwxr-xr-x
file gui.lfm 7938 -rwxr-xr-x
file gui.pas 12485 -rwxr-xr-x
file lewisrenderer.pas 12835 -rwxr-xr-x
file 211 -rwxr-xr-x
file molecules.pas 6522 -rwxr-xr-x
file moscf.pas 25035 -rwxr-xr-x
file ogldrawing.pas 3674 -rwxr-xr-x
file stosim.pas 9642 -rwxr-xr-x
file w32initopengl.pas 2037 -rwxr-xr-x