#! /bin/sh
# This example demonstrates calculation of NMR spin-spin couplings (J coupling)
# in case of frozen density embedding (FDE). It performs single point runs for
# H2O and NH3 with PBE/(ZORA/jcpl basis) (all-electron) and uses these fragments
# in:
# - an FDE embedding calculation calculation in which water in presence of a
# frozen ammonia is computed (first the electron density / KS orbitals with
# ADF then the NMR J couplings with CPL (scalar code branch))
# - a corresponding FDE freeze-thaw calculation followed by calculation of NMR J
# couplings with CPL scalar, then spin-orbit code branch
# First NH3 with PBE and an all electron TZP basis set. No cpl calculation for
# NH3, thus regular basis is OK. This is not shown. Next H2O with PBE and an all
# electron ZORA/jcpl basis set:
# NH3 PBE/TZP (no cpl calculation for NH3, thus regular basis is OK)
AMS_JOBNAME=NH3 $AMSBIN/ams <