hello Koussai Lazaar To do calculation ionization potential ( vertical) and electron affinities (vertical ) using siesta (GGA) of a molecule, you can use the comment NetCharge.
NetCharge (real): Specify the net charge of the system (in units of |e|). For charged systems, the energy converges very slowly versus cell size. For molecules or atoms, a Madelung correction term is applied to the energy to make it converge much faster with cell size (this is done only if the cell is SC, FCC or BCC). For other cells, or for periodic systems (chains, slabs or bulk), this energy correction term can not be applied, and the user is warned by the program. It is not advised to do charged systems other than atoms and molecules in SC, FCC or BCC cells, unless you know what you are doing. Use: For example, the F− ion would have NetCharge = -1, and the Na+ ion would have NetCharge = 1. Fractional charges can also be used. Default value: 0.0 On Wed, May 29, 2019 at 11:00 PM Koussai LAZAAR <koussaylaz...@gmail.com> wrote: > Dear Siesta users, > > How can I calculate ionization potential (vertical and adiabatic) and > electron > affinities (vertical and adiabatic) using siesta (GGA) of a molecule. > > Thank you! > > Koussai LAZAAR > -- *Best RegardsDr. Nibras Mossa UmranDepartment of Physics, College of ScienceKarbala University,Karbala, Iraq.* *https://scholar.google.com/citations?user=tD9ZcDgAAAAJ <https://scholar.google.com/citations?user=tD9ZcDgAAAAJ>* https://www.researchgate.net/profile/Nibras_Umran/contributions?ev=prf_act
