ABINIT Discussion Forums

thanks for the response. i'll try it out.

what is the recommended method to calculate ionisation energies for molecules? as the simple minded person i am, i intended to just calculate total energies for the neutral and for the 1x ionised system, but how do i actually set up the latter? can i set an additional electron on the configuration? ...

no the dipole corrections have not been coded.

Question to the developers: Are there any plans to implement the dipole correction? If yes, is there a time line? Just curious.

Thanks, R.