Electronic densities

Cube files

Molecular orbitals

@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
xyz:
O  0.00000  0.00000  0.00000
H  0.00000  0.00000  1.79524
H  1.69319  0.00000 -0.59904
@end 

Natural transition orbitals and attachment/detachment densities

Cube files for natural transition orbitals (NTOs) and detachment/attachment densities can be generated in response calculations with the following response section statements:

@response
property: absorption
nstates: 3
nto: yes
nto_pairs: 2
detach_attach: yes
@end

Visualize cube files

The cube files can be visualized in a Jupyter notebook with use of the py3Dmol module:

import py3Dmol as p3d

# generate view
v = p3d.view(width=400, height=400)

v.addModel(pyridine_xyz, "xyz")
v.setStyle({'stick':{}})

with open("cube_1.cube", "r") as f:
    cube = f.read()

# negative lobe    
v.addVolumetricData(cube, "cube", {"isoval": -0.02, "color": "blue", "opacity": 0.75})
# positive lobe
v.addVolumetricData(cube, "cube", {"isoval": 0.02, "color": "red", "opacity": 0.75})

v.show()