Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`QuantumChemistry`
PotentialEnergyScan  |
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Examples
(1)
Basic Examples
(1)
Scan the only bond in Cl2, here labeled {1,2}, from 1.25 angstroms to 4.5 angstroms:
In[1]:=
 | PotentialEnergyScan |
Out[1]=
QuantityArray
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In[2]:=
ListLinePlot@%
Out[2]=
Scan the bond angle for water:
In[3]:=
| PotentialEnergyScan |
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QuantityArray
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In[4]:=
ListLinePlot@%
Out[4]=
Do a 2D potential scan:
In[5]:=
| PotentialEnergyScan |
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QuantityArray
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In[6]:=
ListPlot3D@%
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""