compute the spin-free 1-electron reduced density matrix (1-RDM)
RDM1(molecule, method, options)
list of lists; each list has 4 elements, the string of an atom's symbol and atom's x, y, and z coordinates
(optional) method = name/procedure where name is one of 'HartreeFock' (default), 'DensityFunctional','ActiveSpaceCI', 'ActiveSpaceSCF', 'CoupledCluster', 'FullCI','MP2', 'Variational2RDM', 'Parametric2RDM', 'ContractedSchrodinger'
(optional) equation(s) of the form option = value where option is any valid option of the chosen method
The RDM1(molecule) function computed the spin-free 1-electron reduced density matrix (1-RDM).
The output is a square Matrix with dimension r×r, where r is the number of the orbitals.
The eigenvalues of the spin-free 1-RDM should lie in the range of [0,2].
The default method is 'HartreeFock' method.
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 cache tables, the procedure only computes the 1-RDM if it has not been previously computed by calling the method directly or indirectly through another property.
Consider the molecule hydrogen fluoride
molecule ≔ H, 0, 0, 0, F, 0, 0, 0.95 ;
Compute the 1-RDM from Hartree-Fock method in the double-zeta ("dz") basis set
d1 ≔ RDM1molecule, basis=dz;
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