NuclearEnergy - Maple Help

QuantumChemistry

 NuclearEnergy
 compute the nuclear repulsion energy

 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

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

Computation of the nuclear energy of the  molecule with the MP2 method

 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)
 >
 ${\mathrm{output_hf}}{≔}{5.01325815}$ (2)
 >