[gpaw-users] Spin Polarized Calculations

[Michael F. Peintinger]

Dear all,

how do i perform a spin polarized calculation with fixes spin.

I need to calculate the energy difference between singlet and triplet
state.

Is there a way to set that there are two unpaired electrons in the
system?

Regards


Michael

-- 
Dipl. Chem. Michael F. Peintinger

Institute of Physical and
Theoretical Chemistry

Wegelerstr.12
D-53115 Bonn

Telefon: 0228/73-2998
E-Mail: mpei at thch.uni-bonn.de