Dear Turbomole Users,
I'm running into an error when using Turbomole 7.7 ridft module alongside x2c method to calculate HFCC (HyperFine Coupling Constants) while employing the MPI version.
The error is:
SEVERE ERROR from node: 0 parallel densao, flag.eq.2 untested
I manually setup the control file through define to write this input:
$title
sctest
$symmetry c1
$coord file=coord
$optimize
internal off
redundant off
cartesian on
$atoms
basis =x2c-QZVPPall
$basis file=basis
$ecp file=basis
$uhfmo_alpha file=alpha
$uhfmo_beta file=beta
$uhf
$alpha shells
a 1-60 ( 1 )
$beta shells
a 1-59 ( 1 )
$scfiterlimit 300
$scfdamp start=1.000 step=0.050 min=0.100
$scfdump
$scfdiis
$maxcor 500 MiB per_core
$energy file=energy
$grad file=gradient
$rx2c
$finnuc
$dft
functional b3-lyp
gridsize 5a
$scfconv 9
$scforbitalshift closedshell=.05
$rundimensions
natoms=6
$last step define
$end
To then run a script which launches the calculations:
#!/bin/tcsh
#$ -S /bin/csh
#$ -N sctest
#$ -pe smp 16
#$ -cwd
#Set Path
set dir = $cwd
source /etc/profile.d/modules.csh
module load turbomole/7.7_mpi
setenv PARA_ARCH MPI
setenv PARNODES 16
setenv OMP_NUM_THREADS 1
cp * $TMPDIR/
cd $TMPDIR
#Execute job
nohup dscf -np 16 > output
cp -pr * $dir
/aplic/turbomole/turbomole-7.7/TURBOMOLE/scripts/gtensprep.sh -msnso -hfc
cd x/
nohup ridft -np 16 > output
cd ../y/
nohup ridft -np 16 > output
cd ../z/
nohup ridft -np 16 > output
cd ../
cp -pr * $dir
exit
The script seems to run successfully up until the first ridft, the dscf manages to compute it correctly, but another message from the outputs was declaring 'Missing spinor shell occupation number declaration!' due to the fact that no spinor.i nor spinor.r files were created during the process is what I'm guessing but I don't know why.
Any help would be greatly appreciated.

Best regards!
Joan