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QuantumChemistry

Symbols

  • ComputeVibrationalModes
  • ElectronicStructurePlot3D
  • ElectronicStructureResult
  • ModelChemistry
  • OptimizeMoleculeGeometry
  • PotentialEnergyScan
  • SinglePointEnergy
WolframChemistry`QuantumChemistry`
ElectronicStructurePlot3D
​
ElectronicStructurePlot3D
[mol]
returns a 3D graphic for the highest occupied molecular orbital of
mol
.
​
​
ElectronicStructurePlot3D
[mol,o]
plots the specified orbital or density
o
.
​
​
ElectronicStructurePlot3D
[mol,o,modelChemistry]
uses the specified model chemistry.
​
Examples  
(1)
Basic Examples  
(1)
In[1]:=
mol=Molecule["Water"];​​esr=
SinglePointEnergy
[mol]
Out[1]=
ElectronicStructureResult
Molecule:
H
2
O
Calculation type: SinglePointEnergy
Method: HartreeFock

In[2]:=
ElectronicStructurePlot3D
[esr,"HOMO"]
Out[2]=
In[3]:=
ElectronicStructurePlot3D
esr,"HOMO"-1,Contours{-.1,.1},ContourStyle
,

Out[3]=
In[4]:=
ElectronicStructurePlot3D
[esr,"LUMO"+1]
Out[4]=
""

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