Describes a Simple Huckel Molecular Orbital (SHMO) computer program written in BASIC and suitable for use on a variety of common microcomputers. Personal homepage and blog of Randle Taylor with posts on Programming. Orbis is a piece of Python software I wrote for performing Simple Huckel.
$ python $PATH/huckel/huckel.py $input Where $input is the name of your MOLPRO output file. The program will ask you if your molecule has the same internuclear distances, and to enter such value. In the case that your carbon structure has different values, the program will ask you for the interval of such distances. You can take a look at the directory to more information regarding this. Finally, a huckel.dat file will be created at the end of the execution that you can plot using your favorite plotting software. You can send to me.
They are very welcome.