Hi Adam, Thanks for your reply, however, I just need the ground state dipole moment, and a point of the project is that supercells are avoided, so I suppose a supercell calculation is not an option. Are you trying to say that the 'direct' calculation of dipoles (or transition dipoles) using the wavefunction in Siesta is not advisable?
Heribert On Tue, 2009-12-01 at 13:45 +0100, [email protected] wrote: > Hi Heribert, > > I believe that it is more safe to calculate the dipole transition moment > in the velocity representation in a supercell code. For that you > need the derivative of the wave functions. > > Yours, > Adam
