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Fixed a missing file issue
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YHordijk committed Apr 10, 2024
1 parent 58159ae commit 86e3285
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Showing 2 changed files with 13 additions and 2 deletions.
10 changes: 10 additions & 0 deletions examples/data/xyz/acrolein.xyz
Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
8

O -1.808864 -0.137998 0.000000
C 1.769114 0.136549 0.000000
C 0.588145 -0.434423 0.000000
C -0.695203 0.361447 0.000000
H -0.548852 1.455362 0.000000
H 0.477859 -1.512556 0.000000
H 2.688665 -0.434186 0.000000
H 1.880903 1.213924 0.000000
5 changes: 3 additions & 2 deletions examples/huckel.py
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@@ -1,12 +1,13 @@
from tcintegral import basis_set, MolecularOrbital
from scm import plams

import numpy as np
from tcviewer import Screen, materials

# get a basis set from basis_sets
bs = basis_set.STO2G

# read a molecule to use
mol = plams.Molecule('/Users/yumanhordijk/Desktop/acrolein.xyz')
mol = plams.Molecule('../examples/data/xyz/acrolein.xyz')
mol.guess_bonds()

# get atomic orbitals for this molecule
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