chemlab.qc

This package contains quantum chemistry utilities.

Note

this module is include mainly for illustration/demo purposes. If you wish to maintain a quantum chemistry section in chemlab, post an issue on http://github.com/chemlab/chemlab/issues .

chemlab.qc.molecular_orbital(coords, mocoeffs, gbasis)

Return a molecular orbital given the nuclei coordinates, as well as molecular orbital coefficients and basis set specification as given by the cclib library.

The molecular orbital is represented as a function that takes x, y, z coordinates (in a vectorized fashion) and returns a real number.