NuclearEnergy - Maple Help

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NuclearEnergy

  

compute the nuclear repulsion energy

  

 

Calling Sequence

Parameters

Description

Examples

Calling Sequence

NuclearEnergy(molecule)

Parameters

molecule

-

list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates

Description

• 

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.

Examples

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;

moleculeH,0,0,0,F,0,0,0.95000000

(1)

output_hf  NuclearEnergymolecule;

output_hf5.01325815

(2)

See Also

Energy
HartreeFock
DensityFunctional
MP2
CoupledCluster
FullCI
ActiveSpaceCI
ActiveSpaceSCF

Variational2RDM
ContractedSchrodinger