[Vassyli]

Hi,

I've created a small python script which uses the hueckel method to estimate all pi orbitals in conjugated or linear pi systems:
https://gist.github.com/Vassyli/828c6569b8b167c041b2

Usage:

Code: [Select]

Call from command line
//  Hexatriene Pi-System:
$python hueckel_orbitals 6
// Benzene Pi-System
$python hueckel_orbitals 6 --cyclic
// Additional options:
   --reverse, Reverses the order of the output (lowest energy first instead of highest first)
   --format=csv, Prints the orbitals line-per-line as a csv file containing relative energy and orbital coefficients
   --format=pretty, prints a pretty version of the standard output. Works currently only for linear systems.
Have fun!