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the molecular orbital Date: 2006/11/07 03:09 Name: Xinyuan Zhang   <xzhang@uh.edu> Dear Prof. I am wondering one strange thing. Do the molecular orbitals HOMO and LUMO output by OPENMX3.0 just contain the real part of the wavefunction if the spin orbital coupling is turned off? Because the output name is just something like: ***.homo0_0_r.cube. Therefore, the HOMO and LUMO contain positive and negative values, which can be drawn as isosurfaces. Could you tell me why the imaginary part of wavefunction is neglected? By the way, if I really want to plot the density (square of wavefunction magnitude), how can I do that directly by using OPENMX? Regards Xinyuan Zhang

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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

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