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.

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

$\mathrm{molecule} ≔ \left[ \left[''H''\, 0\, 0\, 0\right]\, \left[''F''\, 0\, 0\, 0.95\right] \right]\;$

$\mathrm{molecule}≔\left[\left[''H''\,0\,0\,0\right]\,\left[''F''\,0\,0\,0.95000000\right]\right]$

$\mathrm{d1} ≔ \mathrm{RDM1}\left(\mathrm{molecule}\, \mathrm{basis}\=''dz''\right)\;$

$\mathrm{d1}\left[1..4\,1..4\right]\;$

$\left[\begin{array}{cccc}0.19022634& 0.05435026& \mathrm{-0.01423989}& \mathrm{-0.01951377}\\ 0.05435026& 0.01799940& 0.00588272& 0.00817273\\ \mathrm{-0.01423989}& 0.00588272& 0.71504145& 0.59429243\\ \mathrm{-0.01951377}& 0.00817273& 0.59429243& 0.50714668\end{array}\right]$