Example: Total Energy calculation: H2O¶

Download Energy_H2O.run

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.

First example:

$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.