QuantumChemistry

 NuclearGradient (MacOS X and Linux Only)

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

 • The output is a 3×N matrix where N is the number of atoms in the molecule.
 • Analytical nuclear gradients are implemented on the MacOS X and Linux platforms for all spin states of HartreeFock and DensityFunctional as well as the singlet states of ActiveSpaceCI, ActiveSpaceSCF, CoupledCluster, FullCI, MP2, Variational2RDM, and Parametric2RDM.

Examples

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

molecule

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

The nuclear gradient of the Hartree-Fock method is

 >
 $\left[\begin{array}{ccc}0.000000000& 0.000000000& 0.00760801105\\ 0.000000000& 0.000000000& -0.00760801105\end{array}\right]$ (2)

The nuclear gradient of the parametric 2-RDM method is

 >
 $\left[\begin{array}{ccc}0.000000000& 0.000000000& 0.0510196860\\ 0.000000000& 0.000000000& -0.0510196860\end{array}\right]$ (3)
 >