Re: the molecular orbital ( No.1 ) 
 Date: 2006/11/09 11:15
 Name: T.Ozaki
 Hi,
Since the basis function used in OpenMX is a real function, in case of the cluster calculations without the SO coupling, the Hamiltonian matrix consists of real numbers. Thus, the imaginary part of wave function should be zero.
> By the way, if I really want to plot the density (square > of wavefunction magnitude), how can I do that directly > by using OPENMX?
Since that is a cube file, you can easily tranform into the partial charge by a small code.
Regards,
TO

