Example: Multiresolution

Download Multiresolution_H2O.run

#! /bin/sh

# This example demonstrates how to use different levels of numerical precision
# for different regions, with the aim of increasing computational efficiency.

# Let us assume that we are interested in having an accurate description only
# for a subregion of a large chemical system (in this simple example, the
# central water molecule). The system can be divided into sub-regions and
# different levels of numerical accuracy can be used for each of these sub-
# regions.

# In this example we will tweak:
# - the basis set (Basis)
# - the numerical integration (BeckeGrid)
# - the density fitting for Coulomb potential (ZlmFit)
# - the fit-set used in the Hartree-Fock Resolution of identity (RIHartreeFock)

# Note: For the regions for which no quality has been explicitly defined
# through a QualityPerRegion keyword, the quality defined in NumericalQuality
# will be used (Normal, in this example).


$AMSBIN/ams <<eor
Task SinglePoint

System
  Atoms
     O    0.00000000    0.00000000    0.00000000   region=Accurate
     H    0.40399229   -0.65578342    0.63241539   region=Accurate
     H    0.81410032    0.55624569   -0.23129097   region=Accurate
     O   -3.02535626   -0.08473104   -0.47678489
     H   -2.56531481    0.62644005    0.07759386
     H   -2.25289644   -0.61700366   -0.80790649
     O    2.95394790   -0.54939973   -0.38206034
     H    3.91427727   -0.21304908   -0.44738291
     H    2.87780992   -1.13241278   -1.20853726
     O   -5.95425742   -0.56764616   -0.02016682   region=Far
     H   -5.26308282   -0.46969096    0.69255963   region=Far
     H   -5.42117992   -0.54361203   -0.86443121   region=Far
     O    6.25171470   -0.62004899   -0.03702467   region=Far
     H    6.16508647   -1.38696453    0.58541903   region=Far
     H    7.09161199   -0.16700550    0.23679419   region=Far
  End
End

Engine ADF

   XC
      LibXC B3LYP
   End

   ! ========================================================
   ! Set different basis sets for atoms in different regions:
   ! ========================================================

   Basis
      Type DZ
      Core None
      PerRegion Region=Accurate Type=TZP
      PerRegion Region=Far      Type=SZ
   End

   ! =============================================================
   ! Set the NumerialQuality to be used for the atoms that are not
   ! explicitely defined through a QualityPerRegion keyword
   ! =============================================================

   NumericalQuality Normal

   # ======================
   # Numerical integration:
   # ======================

   BeckeGrid
      QualityPerRegion Region=Accurate Quality=Good
      QualityPerRegion Region=Far      Quality=Basic
   End

  # ======================================
  # Density fitting for Coulomb potential:
  # ======================================

   ZlmFit
      QualityPerRegion Region=Accurate Quality=Good
      QualityPerRegion Region=Far      Quality=Basic
   End

  # ============================================================
  # Hartree-Fock Resolution of identity (for hybrid functionals)
  # ============================================================

   RIHartreeFock
      QualityPerRegion Region=Accurate Quality=Good
      QualityPerRegion Region=Far      Quality=Basic
   End

EndEngine

eor