RDM1 - Maple Help

QuantumChemistry

 RDM1
 compute the spin-free 1-electron reduced density matrix (1-RDM)

 Calling Sequence RDM1(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

 • 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.

Examples

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

Consider the molecule hydrogen fluoride

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

Compute the 1-RDM from Hartree-Fock method in the double-zeta ("dz") basis set

 >
 ${{\mathrm{_rtable}}}_{{18446744962149517182}}$ (2)
 > $\mathrm{d1}\left[1..4,1..4\right];$
 $\left[\begin{array}{cccc}0.190226335& 0.0543502555& -0.0142398928& -0.0195137742\\ 0.0543502555& 0.0179994042& 0.00588271896& 0.00817273419\\ -0.0142398928& 0.00588271896& 0.715041448& 0.594292427\\ -0.0195137742& 0.00817273419& 0.594292427& 0.507146679\end{array}\right]$ (3)
 > 

 See Also QuantumChemistry RDM2$\phantom{\rule[-0.0ex]{0.0em}{0.0ex}}$