EX1: NCI from wave-function fileΒΆ

Compute NCI and visualize it for water dimer.

from chemtools import NCI

# 1. Build NCI model

nci = NCI.from_file('h2o_dimer.fchk')

# 2. Generate plot, cube file(s) and script for visualizing NCI
#    Files generated are h2o_dimer-dens.cube, h2o_dimer-grad.cube, & h2o_dimer.vmd
#    To visualize the iso-surface, use command: $ vmd -e h2o_dimer.vmd

# nci.generate_plot('h2o_dimer')

Total running time of the script: ( 0 minutes 34.509 seconds)

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