Computational Chemistry

8. What factor(s) might cause an electronic structure calculation (e.g. ab initio or
   DFT) to give geometries or relative energies very different from those obtained
   from MM?


9. Compile a list of molecular characteristics/properties that cannot be calculated
   purely by MM.


10. How many parameters do you think a reasonable forcefield would need to
    minimize the geometry of 1,2-dichloroethane?

Harder Questions 83