Here are the six lowest eigenvalues (energies E in Hartree units) and eigenmodes (wave functions) of a carbon monoxide (CO) molecule:

• 1st eigenmode, E=-18.888: gif
• 2nd eigenmode, E=-9.914: gif
• 3rd eigenmode, E=-1.077: gif
• 4th eigenmode, E=-0.524: gif
• 5th eigenmode, E=-0.442: gif (multiplicity=2)
• 6th eigenmode, E=-0.336: gif

The system (an all-electron model) was described by the Kohn-Sham scheme of the density-functional theory within the local density approximation for the electron exchange-correlation (Perdew-Zunger parametrization). The equations were solved in a ball of radius r=10 surrounding the molecule, Dirichlet boundary conditions, self-consistent iteration, approximately 120 000 quadratic elements and 170 000 node points.

The finite element partitioning with local mesh refinement was generated using the NETGEN-program:

• Mesh from outside gif
• Mesh from inside gif