#! /bin/sh
# General dispersion coefficients (beyond de dipole-dipole C6 interaction
# coefficient) are computed with the auxiliary program DISPER. It uses two
# output files from previous ADF Response calculations. In the example, the two
# ADF runs are one and the same and the relevant TENSOR output file is used
# twice.
$AMSBIN/ams <<eor
System
atoms
H 0 0 -0.8708056087
F 0 0 0.04619439132
end
end
Task SinglePoint
Engine ADF
title Van der Waals coefficients HF
basis
core Small
type DZP
end
response
allcomponents
alltensor
maxwaals 8
vanderwaals 7
end
symmetry C(8v)
EndEngine
eor
# Polarizabilities are computed at 7 (imaginary) frequencies between 0 and
# infinity. The program determines internally the actual frequency values in
# this range to use. The user only specifies the number of them, thereby
# determining the precision of, in fact, a numerical integration over the zero-
# infinity frequency range. A value of 7 is rather low.
# MaxWaals determines that not only the C6 but also C7 and C8 coefficients are
# computed. A value higher than 8 would not be recommended, because the
# available basis sets would be inadequate for higher coefficients.
# In DISPER calculations the preparatory Response calculation must use the
# AllTensor and AllComponents subkeys.
# The calculation produces a file TENSOR. The subsequent DISPER run uses two
# such files. In this example, both are taken from the same ADF run, copying the
# TENSOR file to, respectively, tensorA and tensorB. These names are prescribed
# for a DISPER calculation.
cp ams.results/TENSOR tensorA
cp ams.results/TENSOR tensorB
$AMSBIN/disper -n1 <<eor
eor
# The DISPER program needs no other input than just the files tensorA and
# tensorB, which must both be present as local files. Note the '-n1' flag: this
# enforces that a single-node (non-parallel) run is performed. The current
# implementation does not support parallelization of DISPER, because the kid
# processes may not have the (local to the master!) files tensorA and tensorB.