EX1: Topology of Electron DensityΒΆ

Compute critical points and visualize it for cyclobutadiene.

from chemtools import Molecule, UniformGrid, TopologicalTool

# 1. Build Topology model

mol = Molecule.from_file('c4h4.fchk')
cub = UniformGrid.from_molecule(mol, spacing=0.1, extension=0.1, rotate=False)
top = TopologicalTool.from_molecule(mol, points=cub.points)

# 2. Generate vmd script: fname.vmd
#    To visualize the iso-surface, use command: $ vmd -e fname.vmd


Total running time of the script: ( 0 minutes 28.828 seconds)

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