Generates the charge density in the grid. It is a simple keyword (not block-type).
density {fit} {frag} {ortho} {scf} {trans}
Occurrence of the word fit specifies that all densities specified in this record will be computed from the fit functions (an approximation to the exact density), rather than from the occupied molecular orbitals.
frag, ortho, scf, and trans causes each of the corresponding densities to be computed. frag stands for the sum-of-fragments (i.e. the initial) density, scf for the final result of the adf calculation, ortho for the orthogonalized fragments (orthogonalization to account for the Pauli repulsion, see the ADF User's Guide), and trans for excitation transition density.
Transition density is a product of initial and final states of an excitation. In the simplest case when initial and final states consist of one molecular orbital each, in this case the corresponding transition density is a product of the two MOs. To otain transition densities one needs to perform an excitations calculation with ADF, see EXCITATIONS keyword in ADF User's Guide. Transition densities for all excitations found in the input TAPE21 file will be calculated. The transition densities are always fit-densities.
If both the exact and the fit-densities are required the density keyword must be repeated, once with and once without the fit option specified.
The default (when the DENSITY key does not occur in the input file) is to calculate the final SCF density and the sum-of-fragments density.
The frozen core density is calculated with:
density core
