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’
what():
Fatal Error: PSIO Error
Error occurred in file: /scratch/cdsgroup/conda-builds/work/src/lib/libpsio/toclen.cc 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 geomopt.in --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.