Dear NWChem users
I am trying to run CCSD(T) single point calculations on one of my small organic radicals, the job is terminating with the following error"
tce_ao2e: fast2e=1
half-transformed integrals in memory
2-e (intermediate) file size = 28442452050
2-e (intermediate) file name = ./vinyoxy-rad-3c.v2i
=======================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= EXIT CODE: 6
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
=======================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
I used the following input file:
start vinyoxy-rad-3c
memory stack 1000 heap 800 global 60000 mb
charge 0
geometry units angstrom
C -0.748514 0.354624 -0.000173
H -0.592363 1.448072 -0.000500
O -1.882308 -0.108046 0.000211
C 0.430000 -0.447104 -0.000250
H 0.285935 -1.520210 -0.000326
C 1.796670 0.119490 0.000139
H 2.359786 -0.217063 -0.874275
H 1.777087 1.208428 0.000047
H 2.359087 -0.216922 0.875066
end
basis
H library aug-cc-pvtz
C library aug-cc-pvtz
O library aug-cc-pvtz
end
scf
DOUBLET
UHF
thresh 1e-9
tol2e 1e-9
end
TCE
freeze core
ccsd(t)
end
task tce energy
Any suggestion to troubleshoot this error will be immensely appreciated.
Regards
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