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
- memory 3000 mb
memory stack 200 mb heap 100 mb global 64 mb verify
- 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
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