I use the following input and three cores to do the ROHF calculation of doublet CH free radical with NWCHEM 6.8
echo
start molecule
charge 0
memory ...
geometry units angstroms print xyz
symmetry c1
C ...
H ...
end
basis
end
SCF
doublet
ROHF
END
TCE
SCF
CCSD[T]
io ga
END
TASK TCE ENERGY
and find it can be finished without any problem
Singles contributions
Doubles contributions
CCSD(T)
Using plain CCSD(T) code
...
CCSD[T] correction energy / hartree = ...
CCSD[T] correlation energy / hartree = ...
CCSD[T] total energy / hartree = ...
CCSD(T) correction energy / hartree = ...
CCSD(T) correlation energy / hartree = ...
CCSD(T) total energy / hartree = ...
Cpu & wall time / sec ...
Parallel integral file used 3 records with 0 large values
I have also successfully finished ROHF CCSDT for it parallelly.
The initial geometry might need to be reoptimized.
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