Possible to restart CCSD or CCSDT TCE calculations?


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Forum Vet
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
  • library aug-cc-pvdz
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.