CCSD dipole and polarizability calculation issue

Dear Psi4 users,

I’m trying to calculate dipoles and polarizabilities of a set of small organic molecules I work with, but I’m facing a problem I don’t know how to solve.

Starting from a previously optimized geometry, when I try to calculate those properties I get the following error message:

SLURM job-script output —
PSIO_ERROR: unit = 105, errval = 12
PSIO_ERROR: Failed to write toclen to unit 108.
terminate called after throwing an instance of ‘psi::PsiException’
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/ on line: 116
The most recent 5 function calls were:

psi::PsiException::PsiException(std::string, char const*, int)
psi::PSIO::wt_toclen(unsigned int, unsigned long)
psi::PSIO::tocwrite(unsigned int)
psi::psio_tocwrite(unsigned int)
psi::psio_error(unsigned int, unsigned int)

Computing both density- and response-based properties.
/var/spool/slurmd/job3122689/slurm_script: line 69: 62189 Aborted $psi4 --input --output geomopt.out```

A sample input file is:

memory 2 Gb
molecule mol_1046331 {
0 1
C 1.8850 -1.0360 -0.1120
C 2.9210 -1.6310 0.6080
C 2.8780 -1.6520 2.0020
C 1.8000 -1.0790 2.6760
C 0.7640 -0.4840 1.9550
C 0.8070 -0.4630 0.5610
O 1.7590 -1.0980 4.0360
C 2.3600 0.0150 4.6330
O 2.8920 0.9560 4.0660
H 1.9180 -1.0210 -1.1980
H 3.7600 -2.0770 0.0830
H 3.6890 -2.1150 2.5580
H -0.0790 -0.0350 2.4740
H -0.0000 0.0000 0.0000
H 2.2800 -0.0850 5.7270
units angstrom
set basis cc-pVDZ
property(‘ccsd’,properties=[‘dipole’, ‘polarizability’])

What could’ve gone wrong here? As far as I noticed, I’ve prepared the input files correctly.

Your input runs fine for me (though I bumped up the memory). Are you sure you have scratch set up properly? It could be running out of disk at /tmp/.

Hi @loriab,
You were right. I was using someone else’s installation of Psi4 and didn’t bother setting up the variables in my environment. I now have installed psi4 and set up its variables in my own workspace, so it seems to be working just fine. I’ll post here again if something else happens.

Many thanks!

Great! It’s fine to use someone else’s psi4 installation, but you do need to have PSI_SCRATCH of your own.