[Wien] Number of orbitals in spin-polarized hybrid calculation

[pboulet]

Dear all,

I have a question regarding the number of orbitals to set in the case.inhf file when one wants to run a spin-polarized calculation: is it the total number of orbitals (up+down) or the number of orbitals per spin?

Thank you
Best regards,
Pascal



Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




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