CCL: DLPNO-CCSDT job finished by error termination in MDCI



Thank you Bradley and Tobias for your prompt response.
 Sorry, I forgot to add the input file keywords in my previous message.
 Below are the input file  keywords that I am using for my system:
 !UKS DLPNO-CCSD(T) B3LYP  def2-TZVPP RIJCOSX def2/J def2-TZVPP/C TightSCF
  uno uco
 %pal nprocs 12 end
 %maxcore 18000
 %scf
 maxiter 1000
 Guess MoRead
 MOInp "5_i1_bs_tzvpp.gbw"
 DIISMaxEq 10
 DirectResetFreq 20
 end
 %mdci
     randomize false
     localize 1
     LocMet PM
     LocTol 1e-6
     LocTolRel 1e-8
     LocMaxIter 200
 end
 My calculations get through the localization but as soon as it reaches the
 coupled cluster iterations they get terminated by an error in MDCI.
 On Thu, 2 Mar 2023 at 01:53, Welch, Bradley welchbr2]*[msu.edu <
 owner-chemistry!A!ccl.net> wrote:
 >
 > Sent to CCL by: "Welch, Bradley" [welchbr2~!~msu.edu]
 > Without any output I have to ask some generic questions.
 >
 > How much memory per cpu have you assigned in your input file?
 >
 > Does your computation get through the localization and mp2
 > transformations? Have you reached the ccsd iterations? Did the computation
 > crash at the (T) portion?
 >
 > Bradley Welch
 >
 >
 >
 > > On Mar 1, 2023, at 10:26 AM, Nikunj Kumar nkk749**gmail.com
 > <owner-chemistry .. ccl.net> wrote:
 > >
 > > 
 > > Sent to CCL by: "Nikunj  Kumar" [nkk749++gmail.com]
 > > Hello everyone,
 > >
 > > I am trying to do single point calculation using DLPNO-CCSDT in ORCA
 > 5.0.3. My
 > > job runs for a while and it get terminated by itself showing the
 > following
 > > error:
 > > ORCA finished by error termination in MDCI
 > > Calling Command: mpirun -np 12 --mca opal_common_ucx_opal_mem_hooks
 > >
 > >
 > > My system consist of 37 atoms/
 > > Can someone please help me on how to deal with this error.>
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 --
 Nikunj Kumar
 Research Scholar
 Chemistry Department
 IIT Roorkee