Properties calculations

Since of the quantum mechanical module is included in the molecular mechanics package, electrostatic calculations are given particular attention. The Electrostatics mode allows the potential derived charges to be calculated on atoms.

We recommend calculating charges at least at the MP2 aug-cc-pVDZ level or higher and obligatory with diffuse functions. Using such bases provides for the dipole moments close to experimental ones. After calculation, the resulting partial charges are automatically assigned to the model atoms.

Note that the parameters differ from the default settings of PC GAMESS. In particular, a higher number of control points is used (HFREQ 60 instead of 30).