Energy - Maple Help

QuantumChemistry

 Energy
 compute the total energy

 Calling Sequence Energy(molecule, method, options)

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 method - (optional)  method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional', options - (optional) equation(s) of the form option = value where option is any valid option of the chosen method

Description

 • Energy computes the molecule's total energy, the sum of the electronic energy and the nuclear repulsion energy.
 • The procedure returns the energy as a float.
 • The default method is 'HartreeFock' method whose correlation energy is 0.
 • The result depends upon the chosen molecule, method, and basis set among other options such as charge, spin, and symmetry.
 • Because the methods employ Maple remember tables, the procedure only computes the energy if it has not been previously computed by calling the method directly or indirectly through another property.

Examples

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

Computation of the energy of the  molecule with the HartreeFock (default) and MP2 methods

 >
 ${\mathrm{molecule}}{≔}\left[\left[{"H"}{,}{0}{,}{0}{,}{0}\right]{,}\left[{"F"}{,}{0}{,}{0}{,}{0.95000000}\right]\right]$ (1)
 >
 ${\mathrm{output_hf}}{≔}{-98.57280829}$ (2)
 >
 ${\mathrm{output_hf}}{≔}{-98.59163534}$ (3)
 >