Example: Multiresolution¶
Download H2O_Multiresolution.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.[53]
In this example we will tweak the basis set (BasisType), 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/band << eor
UNITS
length Angstrom
END
Atoms
O.Region_1 0.00000000 0.00000000 0.00000000 ! 1
H.Region_1 0.95598067 -0.00675125 0.04695605 ! 2
H.Region_1 -0.27235084 0.54445503 0.73860412 ! 3
O.Region_2 -0.60494216 1.46490169 2.08012471 ! 4
H.Region_2 -1.36174124 1.46490169 2.66613184 ! 5
H.Region_2 0.15185693 1.46490169 2.66613184 ! 6
O.Region_2 2.20300071 -1.46837786 -1.32565612 ! 7
H.Region_2 1.41269969 -1.75817168 -1.78128023 ! 8
H.Region_2 2.91509001 -1.94050071 -1.75713167 ! 9
O.Region_2 -1.50296488 0.38335767 -2.26270407 ! 10
H.Region_2 -1.22374034 1.23595156 -2.59627085 ! 11
H.Region_2 -0.94183314 0.22778137 -1.50305317 ! 12
O.Region_2 -1.26586015 -2.22743706 0.52905656 ! 13
H.Region_2 -1.86350326 -2.02544308 1.24889726 ! 14
H.Region_2 -0.71759486 -1.44720433 0.44668931 ! 15
O.Region_2 2.56741860 -1.62760305 1.40348274 ! 16
H.Region_2 2.62568379 -1.68307735 0.44971272 ! 17
H.Region_2 3.11146028 -0.87440516 1.63338252 ! 18
O.Region_3 1.85561863 3.40985337 0.07797373 ! 19
H.Region_3 2.20215679 2.60864811 -0.31462138 ! 20
H.Region_3 1.19434847 3.10556187 0.69948059 ! 21
O.Region_3 0.08469270 -1.99944529 -2.83628507 ! 22
H.Region_3 -0.58300996 -2.66470790 -2.66970682 ! 23
H.Region_3 -0.37211705 -1.16665310 -2.71828366 ! 24
O.Region_3 2.96038454 1.32696848 -1.40635988 ! 25
H.Region_3 2.86805676 0.38177416 -1.52566106 ! 26
H.Region_3 3.78683519 1.54337235 -1.83797428 ! 27
O.Region_3 0.28813964 -4.51118280 0.55801684 ! 28
H.Region_3 0.19940883 -4.70530100 -0.37503968 ! 29
H.Region_3 -0.11511472 -3.64948276 0.66290372 ! 30
O.Region_3 -3.63296983 -2.55354516 -0.88850230 ! 31
H.Region_3 -3.58826479 -2.50371291 -1.84331521 ! 32
H.Region_3 -2.72024484 -2.51147134 -0.60336163 ! 33
O.Region_3 1.76012648 1.19830856 3.25007043 ! 34
H.Region_3 1.65653616 0.36151385 3.70305293 ! 35
H.Region_3 2.52729927 1.07488325 2.69118366 ! 36
O.Region_3 -3.73810993 -0.13907200 0.75150467 ! 37
H.Region_3 -3.66396331 -0.94861779 0.24624494 ! 38
H.Region_3 -3.89254913 0.53994702 0.09482818 ! 39
O.Region_3 -3.98747199 1.47439249 -1.48255293 ! 40
H.Region_3 -3.68541503 2.11381006 -0.83752870 ! 41
H.Region_3 -3.18462420 1.07965163 -1.82278430 ! 42
O.Region_3 -3.36484791 1.08559064 3.12556138 ! 43
H.Region_3 -3.71752974 0.74651716 2.30288636 ! 44
H.Region_3 -3.68790098 0.47982864 3.79251822 ! 45
O.Region_3 2.15143451 -2.15387984 4.03356174 ! 46
H.Region_3 2.18159460 -2.07271050 3.08032966 ! 47
H.Region_3 2.77736140 -1.50229172 4.34945851 ! 48
End
BasisDefaults
BasisType DZ
O.Region_1 BasisType=TZP Core=None
H.Region_1 BasisType=TZP Core=None
O.Region_2 BasisType=DZP
H.Region_2 BasisType=DZP
End
NumericalQuality Basic
SoftConfinement
Quality Normal
End
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
END INPUT
eor