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tce energy failed 0
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current input line :
47: task tce energy
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This type of error is most commonly associated with calculations not reaching convergence criteria
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode -1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
The input is
...
basis spherical
* library aug-cc-pvdz
end
scf
singlet
rhf
thresh 1e-10
end
tce
2eorb
2emet 13
ccsd
thresh 1.0d-8
maxiter 150
nroots 2
end
set tce:print_integrals T
set tce:qorb 6
set tce:qela 2
set tce:qelb 2
task tce energy
Very Best Regards!
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