Hello, I have been trying to obtain a single point using DLPNO-CCSD(T) but in some cases, I have obtained the following error:
"ORCA finished by error termination in MDCI
Calling Command: mpirun -np 28"
I must mention that using this same methodology I have been successful with other calculations for nickel complexes, but in some cases when the number of atoms is greater this is the recurring message. Although SCF convergence is achieved. Does anyone know what this message refers to? Thanks in advance.
My input is:
# avogadro generated ORCA input file
# Basic Mode
#
! DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C TightSCF NormalPNO
%maxcore 9640
%pal
nprocs 28
end
%scf
MaxIter 1500
end
%mdci
MaxIter 100
end
* xyz 0 1
coord
*
I would advice you to check your memory requirement. Coupled cluster usually needs less number of cores to perform single point energy calculation. But memory per core should be large. You can go ahead with:
%maxcore 40000
%pal nprocs 4 end
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