ABINIT Discussion Forums

Hi Abinitiers,

Could anyone say me how to simulate an ion (cation and anion) of molecule in a supercell
using the abinit program? This is giving a charge to the molecule.
I mean which the keywords are.

Another question is about the multiplicity, for example I was running my jobs
giving each atom of the molecule, in a supercell, a total spin with the spinat keyword.
I think that the simulation gives me the ground state, but how do I know which is the molecule multiplicity?

Thanks in advanced.
I really appreciate any help.

Regards

Keitel wrote:Hi Abinitiers,

Could anyone say me how to simulate an ion (cation and anion) of molecule in a supercell
using the abinit program? This is giving a charge to the molecule.
I mean which the keywords are.

charge http://www.abinit.org/documentation/helpfiles/for-v6.0/input_variables/vargs.html#charge, predictably.

Another question is about the multiplicity, for example I was running my jobs
giving each atom of the molecule, in a supercell, a total spin with the spinat keyword.
I think that the simulation gives me the ground state, but how do I know which is the molecule multiplicity?

Thanks in advanced.
I really appreciate any help.

Regards

You mean the multiplicity of states for the HOMO? Use metallic occupations (occopt >=3 and tsmear ~ 0.001) and you will get the degenerate HOMO states. However, note that they may be slightly split by the supercell box you use - increasing acell should converge the residual difference.

Matthieu