DUCC fails
act2 103
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current input line :
act2 103
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current input line :
0:
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
act2 103
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current input line :
0:
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
0:
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------------------------------------------------------------------------
------------------------------------------------------------------------
For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
For further details see manual section:
For further details see manual section:
act2 103
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current input line :
0:
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For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki
For further details see manual section:
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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 2 in communicator MPI COMMUNICATOR 3 DUP FROM 0
with errorcode 103.
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 of DUCC 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
end
set tce:qducc T
set tce:nactv 12
task tce energy
Perhaps the active orbitals are set wrong.
Very Best Regards!
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