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We were able to perform Mk-MRCCSD(T) calculations for several geometries using 64 cores.
For comparisons the Mk-MRCCSD(T) energy for the first geometry is Mk-MRCCSD (Hartrees) = -304.214916805420671
In frequency calculations you have to be extra cautious since the active orbitals may change for various geometries (simply you have to analyze the output). In your runs you can also use simple "cas 2 2" definition of the model space.

Please use the following input

title "cubane CCSD/sto-3g hessian"

echo

start cubane


  1. memory 3000 mb
memory stack 200 mb heap 100 mb global 64 mb verify


  1. scratch_dir /mnt/scratch

geometry
symmetry C2v
H 2.05666470 -1.33213307 0.02407914
C 1.09615335 -0.79533448 -0.03911930
H 2.05666470 1.33213307 0.02407914
C 1.09615335 0.79533448 -0.03911930
H 0.00000000 -1.54000343 -2.07015649
C 0.00000000 -1.20256334 -1.02895254
H 0.00000000 1.54000343 -2.07015649
C 0.00000000 1.20256334 -1.02895254
H 0.00000000 -1.44960955 1.97883667
C 0.00000000 -0.78122663 1.10509614
H 0.00000000 1.44960955 1.97883667
C 0.00000000 0.78122663 1.10509614
H -2.05666470 -1.33213307 0.02407914
C -1.09615335 -0.79533448 -0.03911930
H -2.05666470 1.33213307 0.02407914
C -1.09615335 0.79533448 -0.03911930
end

basis spherical
H library sto-3g
C library sto-3g
end

scf
direct
thresh 1.0e-9
tol2e 1.0e-10
end

tce
mkccsd
2emet 1
freeze atomic
thresh 1.0d-4
maxiter 500
end

mrccdata
root 1
nref 2
22222222222222222222222222220
22222222222222222222222222202
end

task tce freq


Best regards,
Kiran & Karol