Example: Total Energy calculation: H2O

Download Energy_H2O.run

#! /bin/sh

# 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.

# 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.


# ----------------------------
# H2O PBE/DZP with frozen core
# ----------------------------

"$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

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

TOTALENERGY
NOTOTEN
eor

rm TAPE21 logfile

# ------------------------
# H2O PBE/DZP all-electron
# ------------------------

"$ADFBIN/adf" <<eor
Title H2O PBE/DZP (all-electron) 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

ZlmFit
  quality good
END
BeckeGrid
  quality good
END

BASIS
  Type DZP
  Core None
END

XC
  GGA PBE
END

EXACTDENSITY

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

TOTALENERGY
NOTOTEN
eor

rm TAPE21 logfile

# --------------------------
# H2O B3LYP/DZP all-electron
# --------------------------

"$ADFBIN/adf" <<eor
Title H2O B3LYP/DZP (all-electron) 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

ZlmFit
  quality good
END
BeckeGrid
  quality good
END

BASIS
  Type DZP
  Core None
END

XC
  HYBRID B3LYP
END

EXACTDENSITY

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

TOTALENERGY
NOTOTEN
eor

rm TAPE21 logfile

# --------------------------------
# H2O HARTREEFOCK/DZP all-electron
# --------------------------------

"$ADFBIN/adf" <<eor
Title H2O HARTREEFOCK/DZP (all-electron) 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

ZlmFit
  quality good
END
BeckeGrid
  quality good
END

BASIS
  Type DZP
  Core None
END

XC
  HARTREEFOCK
END

EXACTDENSITY

EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END

NOPRINT BAS FUNCTIONS

TOTALENERGY
NOTOTEN
eor

rm TAPE21 logfile