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


Total running time of the script: ( 0 minutes 30.737 seconds)

Generated by Sphinx-Gallery