An ab initio study of the magnetic ground states of organic molecules of di-resp. tetramethyl types as examples with a non-collinear density functional method

Using a sophisticated full relativistic all-electron density functional method we are able to describe the correct magnetic ground states of three organic molecules which are chosen as first examples to proof the quality of the method. S=0 for 3,4-dimethyl-tetrahydrofuran and 3,4-dimethyl-tetrahydrothiophene biradicals and S=1 for 1,1,3,4-tetramethyl-cyclopentane biradical. In addition we are able to give a magnetic density distribution within the molecules.