ISPIN tag for nonmagnetic surface+adsorbate calculation
Posted: Thu Oct 03, 2013 9:14 pm
Hi,
I'm currently studying Pt(111) surface with adsorbates on it. For this case, can the calculation be remained as non-spin polarized? The adsorbate maybe radical in gas phase, but when it adsorbs, I assume that electrons are well-distributed to be paired so it would be either doublet or singlet, which would not affect energy at all. I've ran several test calculations and as I expected, the energy didn't change much (0.01 eV or less) However, I have never seen or heard of such practice.. Is this truly the case? that the calculation does not need to be spin polarized for non-magnetic surface with adsorbates?
I'm currently studying Pt(111) surface with adsorbates on it. For this case, can the calculation be remained as non-spin polarized? The adsorbate maybe radical in gas phase, but when it adsorbs, I assume that electrons are well-distributed to be paired so it would be either doublet or singlet, which would not affect energy at all. I've ran several test calculations and as I expected, the energy didn't change much (0.01 eV or less) However, I have never seen or heard of such practice.. Is this truly the case? that the calculation does not need to be spin polarized for non-magnetic surface with adsorbates?