QuantumChemistry
NuclearEnergy
compute the nuclear repulsion energy
Calling Sequence
Parameters
Description
Examples
NuclearEnergy(molecule)
molecule
-
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
NuclearEnergy computes the molecule's nuclear energy, the energy from the sum of the Coulomb repulsion of each nuclei pair.
The procedure returns the nuclear energy as a float.
withQuantumChemistry:
Computation of the nuclear energy of the hydrogen fluoride HF molecule with the MP2 method
molecule ≔ H,0,0,0,F,0,0,0.95;
molecule≔H,0,0,0,F,0,0,0.95000000
output_hf ≔ NuclearEnergymolecule;
output_hf≔5.01325815
See Also
Energy HartreeFock DensityFunctional RDMFunctional MP2 CoupledCluster FullCI ActiveSpaceCI ActiveSpaceSCF Variational2RDM ContractedSchrodinger
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