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 atoms that have not been explicitly defined in the
# AtomDepQuality sub-blocks, the quality defined in NumericalQuality will be
# used (Normal, in this example).
"$ADFBIN/adf" <<eor
Atoms
1 O.Accurate 0.00000000 0.00000000 0.00000000
2 H.Accurate 0.40399229 -0.65578342 0.63241539
3 H.Accurate 0.81410032 0.55624569 -0.23129097
4 O.Near -3.02535626 -0.08473104 -0.47678489
5 H.Near -2.56531481 0.62644005 0.07759386
6 H.Near -2.25289644 -0.61700366 -0.80790649
7 O.Near 2.95394790 -0.54939973 -0.38206034
8 H.Near 3.91427727 -0.21304908 -0.44738291
9 H.Near 2.87780992 -1.13241278 -1.20853726
10 O.Far -5.95425742 -0.56764616 -0.02016682
11 H.Far -5.26308282 -0.46969096 0.69255963
12 H.Far -5.42117992 -0.54361203 -0.86443121
13 O.Far 6.25171470 -0.62004899 -0.03702467
14 H.Far 6.16508647 -1.38696453 0.58541903
15 H.Far 7.09161199 -0.16700550 0.23679419
End
! =============================================================
! Set the NumerialQuality to be used for the atoms that are not
! explicitely defined in AtomDepQuality
! =============================================================
NumericalQuality Normal
XC
LibXC B3LYP
End
! ========================================================
! Set different basis sets for atoms in different regions:
! ========================================================
Basis
O.Accurate TZP/O
H.Accurate TZP/H
O.Near DZ/O
H.Near DZ/H
O.Far SZ/O
H.Far SZ/H
End
! ======================
! Numerical integration:
! ======================
BeckeGrid
AtomDepQuality
1 Good
2 Good
3 Good
10 Basic
11 Basic
12 Basic
13 Basic
14 Basic
15 Basic
SubEnd
End
! ======================================
! Density fitting for Coulomb potential:
! ======================================
ZlmFit
AtomDepQuality
1 Good
2 Good
3 Good
10 Basic
11 Basic
12 Basic
13 Basic
14 Basic
15 Basic
SubEnd
End
! ============================================================
! Hartree-Fock Resolution of identity (for hybrid functionals)
! ============================================================
RIHartreeFock
AtomDepQuality
1 Good
2 Good
3 Good
10 Basic
11 Basic
12 Basic
13 Basic
14 Basic
15 Basic
SubEnd
End
eor