Properties and Property Programs
contour lines for plotting (typically) the charge density. It requires a DENSF
calculation first. See densf
- Cntrs_NO2, Cntrs.LocOrb_C2H2
- Two applications, where first an ADF
calculations is performed, then DENSF is used to generate data-to-plot in a
user-given grid and finally CNTRS constructs the drawing lines
ADF runs with relativistic options require a preceding calculation of
relativistic core potentials with the DIRAC program. Each run-script involving
relativistic ADF applications contains, therefore, one or more DIRAC runs.
- Dispersion coefficients. A DISPER calculation requires a
previous ADF calculation with the RESPONSE functionality.
- Density-of-states graph
- ESR properties, using the ESR and QTENS keywords in an ADF
calculation. Computed are the G-tensor, the Nuclear Magnetic Dipole Hyperfine
interaction and the Nuclear Electric Quadrupole Hyperfine interaction.
- HBr, HBr_SO
- Chemical shifts of HBr, the second one with Spin-Orbit
- HgMeBr_pnr, HgMeBr_psc, HgMeBr_zso
- Chemical shifts of HgMeBr
(a) non-relativistic, (b) scalar-relativistic with the Pauli formalism and (3)
ZORA relativistic with spin-orbit terms included