Example: Multiresolution

Download Multiresolution_H2O.run

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 embedded in a small water cluster). The system can be divided into sub-regions and different levels of numerical accuracy can be used for each of these sub-regions [375]

In this example we will tweak the basis set (Basis), the numerical integration quality (BeckeGrid) and the density fitting quality (ZlmFit):

  • Region_1 (central water molecule): All-electron TZP basis set, good integration and fitting quality;
  • Region_2 (nearby water molecules): DZP basis set, normal integration and fitting quality;
  • Region_3 (far away water molecules): DZ basis set, basic integration and fitting quality.

Note: For the atoms that have not been explicitly defined in the AtomDepQuality sub-blocks, the quality defined in NumericalQuality will be used (Basic in this example).

$ADFBIN/adf  << eor

Atoms
   1  O.Region_1       0.00000000       0.00000000       0.00000000
   2  H.Region_1       0.95598067      -0.00675125       0.04695605
   3  H.Region_1      -0.27235084       0.54445503       0.73860412
   4  O.Region_2      -0.60494216       1.46490169       2.08012471
   5  H.Region_2      -1.36174124       1.46490169       2.66613184
   6  H.Region_2       0.15185693       1.46490169       2.66613184
   7  O.Region_2       2.20300071      -1.46837786      -1.32565612
   8  H.Region_2       1.41269969      -1.75817168      -1.78128023
   9  H.Region_2       2.91509001      -1.94050071      -1.75713167
   10 O.Region_2      -1.50296488       0.38335767      -2.26270407
   11 H.Region_2      -1.22374034       1.23595156      -2.59627085
   12 H.Region_2      -0.94183314       0.22778137      -1.50305317
   13 O.Region_2      -1.26586015      -2.22743706       0.52905656
   14 H.Region_2      -1.86350326      -2.02544308       1.24889726
   15 H.Region_2      -0.71759486      -1.44720433       0.44668931
   16 O.Region_2       2.56741860      -1.62760305       1.40348274
   17 H.Region_2       2.62568379      -1.68307735       0.44971272
   18 H.Region_2       3.11146028      -0.87440516       1.63338252
   19 O.Region_3       1.85561863       3.40985337       0.07797373
   20 H.Region_3       2.20215679       2.60864811      -0.31462138
   21 H.Region_3       1.19434847       3.10556187       0.69948059
   ...
   46 O.Region_3       2.15143451      -2.15387984       4.03356174
   47 H.Region_3       2.18159460      -2.07271050       3.08032966
   48 H.Region_3       2.77736140      -1.50229172       4.34945851
End

Basis
   O.Region_1 TZP/O
   H.Region_1 TZP/H
   O.Region_2 DZP/O.1s
   H.Region_2 DZP/H
   O.Region_3 DZ/O.1s
   H.Region_3 DZ/H
   CreateOutput None
End

XC
   LDA
End

NumericalQuality Basic

BeckeGrid
   AtomDepQuality
      1 Good
      2 Good
      3 Good
      4 Normal
      5 Normal
      6 Normal
      7 Normal
      8 Normal
      9 Normal
      10 Normal
      11 Normal
      12 Normal
      13 Normal
      14 Normal
      15 Normal
      16 Normal
      17 Normal
      18 Normal
   SubEnd
End

ZlmFit
   AtomDepQuality
      1 Good
      2 Good
      3 Good
      4 Normal
      5 Normal
      6 Normal
      7 Normal
      8 Normal
      9 Normal
      10 Normal
      11 Normal
      12 Normal
      13 Normal
      14 Normal
      15 Normal
      16 Normal
      17 Normal
      18 Normal
   SubEnd
End

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