#!/bin/sh
# r2SCAN-3c example
# To use r2SCAN-3c in ADF one needs the r2SCAN functional icw a predefined basis set (mTZ2P),
# D4-dispersion and a geometrical counterpoise (gCP) correction.
# r2SCAN-3c also needs relativistic effects to be included,
# which are included by default in ADF, and (at least) a numericalquality GOOD.
# The usage of metagga r2scan-3c in the XC block automatically includes the correct
# D4 dispersion and gCP correction. It is in fact the same as using
# XC
# gcp stor2scan3c
# libxc r2scan
# Dispersion Grimme4 s6=1.0 s8=0.0 s9=1.53 a1=0.42 a2=5.65 g_a=2.0 g_c=1.0
# end
# Note that LibXC is used to calculate the r2SCAN part of r2SCAN-3c.
$AMSBIN/ams << eor
System
GeometryFile $AMSHOME/examples/adf/r2SCAN-3c/struc.xyz
end
Task SinglePoint
Engine ADF
basis
core None
type mTZ2P
end
xc
metagga r2scan-3c
end
numericalquality good
EndEngine
eor