EX1: MO from wave-function file and user-defined cubeΒΆ

Compute HOMO/LUMO and visualize it for 2,6-dihydropyridine.

from chemtools import MOTBasedTool, UniformGrid

# 1. Build MO Theory model

fname = 'dichloropyridine26_q+0'
mo = MOTBasedTool.from_file(fname + '.fchk')

# 2. Generate cube file(s) and script(s) for visualizing HOMO/LUMO
#    Files generated are dichloropyridine26_q+0_mo{index}.cube/.vmd
#    To visualize the iso-surface, use command: $ vmd -e dichloropyridine26_q+0_mo{index}.vmd

cub = UniformGrid.from_file(fname + '.fchk', spacing=0.2, extension=5.0)
mo.generate_scripts(fname, spin='a', index=mo.homo_index[0], isosurf=0.025, grid=cub)
mo.generate_scripts(fname, spin='a', index=mo.lumo_index[0], isosurf=0.025, grid=cub)

Total running time of the script: ( 0 minutes 12.228 seconds)

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