Example: Total Energy calculation: H2O¶
If the TOTALENERGY is included the total energy will be calculated.
This example performs single point runs for H2 O with PBE/DZP with frozen cores and all-electron and B3LYP/DZP with all-electron and HARTREEFOCK/DZP with all-electron The tests run in C(2v) symmetry. Integration quality is good which should give total energies accurate at least up to 10-4 atomic units. The key EXACTDENSITY is used for higher accuracy of the results.
$ADFBIN/adf <<eor Title H2O PBE/DZP (frozen core) single point calculation ATOMS O 0.00000 0.00000 0.00000 H 0.00000 -0.68944 -0.57851 H 0.00000 0.68944 -0.57851 END BASIS Type DZP Core Small END XC GGA PBE END ZlmFit quality good END BeckeGrid quality good END EXACTDENSITY TOTALENERGY eor
Note that only energy difference comparisons are meaningful. These are the only energies that play a role in chemistry of course, and for this one does not need total energies.