I am calculating 5 excited states for Ag4(SH)1 nanocluster using EOM-CCSD on ORCA
Input file:
! EOM-CCSD def2-TZVP TightSCF
%maxcore 4800
%pal nproc 16
end
%mdci
maxiter 250
NRoots 5
end
*xyz 0 2
optimized geo coordinates
*
Output file: In the STATE AVERAGED NATURAL ORBITALS FOR ACTIVE SPACE SELECTION
Dressing integrals for EOM-CCSD ... [file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 2174, Process 9]: Error TMatrixContainers::AddMatrix - Failed to add 24 17 to Ag4SH1_EOM-CCSD_5.proc9.uhf_eom_gen_all_all_W_340.tmp.proc9
[file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 2174, Process 1]: Error TMatrixContainers::AddMatrix - Failed to add 7 30 to Ag4SH1_EOM-CCSD_5.proc1.uhf_eom_gen_all_all_W_340.tmp.proc1
[file orca_tools/Tool-IntegralList/qcmatstore.cpp, line 2174, Process 13]: Error TMatrixContainers::AddMatrix - Failed to add 22 37 to Ag4SH1_EOM-CCSD_5.proc13.uhf_eom_gen_all_all_W_340.tmp.proc13
-------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
-------------------------------------------------------
ORCA finished by error termination in MDCI
.... aborting the run
I cannot find any information about a Matrix error such as this one. Please help!
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