A BUG in the Data Table?
SHMO: for heteroatoms: the orbital energies and coefficient matrix are not correctly reported in the data table after changing the Carbon atom to another type, e.g. O1 (which is a C=O bond), (the bond orders and densities are correct). This occurs because the hx and kx values are not corrected in the input bonding matrix during the ‘change’ process. Fortunately, there is a simple “fix”: – change the atom from C to heteroatom – press ‘on the fly calculation’ – press the ‘verbose’ button – show the orbitals – press again ‘verbose’ – press again ‘on the fly calc’ and hurray! there are the right numbers in the data table. Many thanks to Prof. Anne-marie Kelterer for finding this bug, and the simple “fix”.
