HvD: Integrated the third order partial derivatives. The latter are not yet tested, but I have tested that the first and second order  partial derivatives are still correct. The only is that Danny has simplified some of the equations. While they are correct (and much simpler) it seems that this occasionally leads to differences in the numerics. In particular the CAMLSD exchange functional leads to slightly different TDDFT results.
HvD: Integrated the third order partial derivatives. The latter are
not yet tested, but I have tested that the first and second order 
partial derivatives are still correct. The only is that Danny has
simplified some of the equations. While they are correct (and much
simpler) it seems that this occasionally leads to differences in the
numerics. In particular the CAMLSD exchange functional leads to slightly
different TDDFT results.





rangsimanketkaew/NWChem