VisualizationΒΆ

  • Generating cube files

    @jobs
    task: visualization
    @end
    
    @method settings
    basis: def2-svp
    @end
    
    @visualization
    cubes: density(alpha), mo(homo)
    files: density.cube, homo.cube
    @end
    
    @molecule
    charge: 0
    multiplicity: 1
    units: au
    xyz:  
    O   0.0   0.0   0.0
    H   0.0   1.4   1.1
    H   0.0  -1.4   1.1
    @end