Molecular Properties from SM6 and SM8 Solvated Calculations

When an SM6 calculation is carried out in Jaguar, several additional molecular properties are automatically calculated because they are necessary for the SM6 calculation.

• Löwdin Population Analysis— Löwdin populations [244, 245] are computed for each atom in the gas phase and in the solution phase.

• Redistributed Löwdin Population Analysis—When basis sets containing diffuse functions (that is, 6-31+G* or 6-31+G**) are specified with SM6, redistributed Löwdin populations [246] are computed for each atom in the gas phase and in the solution phase.

• Mayer Bond Orders—Mayer bond orders [247–249] are computed between each pair of atoms in the gas phase and in the solution phase. To print the Mayer bond order matrix, you must specify ip378=2 in the gen section.

• CM4 Partial Atomic Charges—CM4 partial atomic charges [231] are computed for each atom in the gas phase and in the solution phase, according to

  

  where the summation goes over atoms m in the molecule, is the partial atomic charge from either a Löwdin population analysis (nondiffuse basis sets) or a redistributed Löwdin population analysis (diffuse basis sets), is the Mayer bond order between k and m, and C and D are empirical parameters that depend on the basis set and on the atomic number of k and m.