Wolfram Language Paclet Repository
Community-contributed installable additions to the Wolfram Language
WolframChemistry`QuantumChemistry`
SinglePointEnergy  |
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Examples
(2)
Basic Examples
(2)
Compute the ground-state energy for CO2:
In[1]:=
res=
[Molecule["carbon dioxide"]]
 | SinglePointEnergy |
Out[1]=
ElectronicStructureResult
 |
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The returned value is an , since there is a lot of information available. You can get the energy directly:
In[2]:=
res["Energy"]
Out[2]=
-5032.36
eV
Or you can ask for the
"PrimaryResult"
In[3]:=
res["PrimaryResult"]
Out[3]=
-5032.36
eV
The available properties:
In[4]:=
res["Properties"]
Out[4]=
{AtomCoordinates,AtomCount,AtomicNumbers,AtomicOrbitalIndices,AtomicOrbitalNames,AtomicOrbitalOverlapMatrix,AtomMasses,BasisFunctionCount,CalculationType,CoreElectronCount,GaussianBasis,InputMolecule,MetaInformation,Method,MolecularMultipoleMoments,MolecularOrbitalCoefficients,MolecularOrbitalCount,MolecularOrbitalEnergies,MolecularOrbitalIndicesOfHOMO,Molecule,Multiplicity,NetCharge,PartialCharges,RotationalConstants,SCFEnergies}
Compute the ground state energy of hexanol using DFT and a larger basis set:
In[1]:=
res=
Molecule["hexanol"],
["DensityFunctionalTheory","6-31+G"]
| SinglePointEnergy |
 | ModelChemistry |
Out[1]=
ElectronicStructureResult
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Find the energy:
In[2]:=
res["PrimaryResult"]
Out[2]=
-8419.54
eV
""