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QuantumChemistry

Symbols

  • ComputeVibrationalModes
  • ElectronicStructurePlot3D
  • ElectronicStructureResult
  • ModelChemistry
  • OptimizeMoleculeGeometry
  • PotentialEnergyScan
  • SinglePointEnergy
WolframChemistry`QuantumChemistry`
ModelChemistry
​
ModelChemistry
[method,basis]
represents a specific model used to compute electronic structure.
​
Details and Options
Examples  
(1)
Basic Examples  
(1)
In[1]:=
mol=Molecule["hexane"];
In[2]:=
GroundStateEnergymol,
ModelChemistry
["HartreeFock","sto-3g"]["PrimaryResult"]//AbsoluteTiming
Out[2]=
1.59608,
-6330.
eV

In[3]:=
GroundStateEnergymol,
ModelChemistry
["HartreeFock","cc-pvdz"]["PrimaryResult"]//AbsoluteTiming
Out[3]=
7.69658,
-6405.08
eV

""

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