EX1: LOL from wave-function fileΒΆ

Compute LOL and visualize it for formaldehyde.

from chemtools import LOL

# 1. Build LOL model

lol = LOL.from_file('ch2o_q+0.fchk', trans='inverse_rational', trans_k=1, trans_a=1)

# 2. Generate cube file(s) and script for visualizing LOL
#    Files generated are ch2o_q+0-lol.cube & ch2o_q+0.vmd
#    To visualize the iso-surface, use command: $ vmd -e ch2o_q+0.vmd

lol.generate_scripts('ch2o_q+0', isosurf=0.55)

Total running time of the script: ( 0 minutes 18.558 seconds)

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