[molpro-user] N2O CCSD(T)/cc-pVDZ calculation disagrees with NWChem

[Kirk Peterson]

Dear Robert,

I've tried your input with both 2008.1 and 2008.2 and get the same  
CCSD(T) energy as you
report for NWChem.  Looks like there is perhaps something wrong with  
your installation.  Have you
checked if all the testjobs complete successfully?

best wishes,

Kirk

On Mar 16, 2009, at 2:42 AM, Robert Hinde wrote:

> Dear Molpro user community:
>
> I'm trying to use the file below to compute the frozen-core
> CCSD(T)/cc-pVDZ energy for N2O.  The results that I get using
> Molpro version 2008.1 are
>
> E[SCF] = -183.689956
> E[CCSD] = -184.208711
> E[CCSD(T)] = -184.235475
>
> The SCF and CCSD energies agree with a calculation done using
> NWChem; however, NWChem reports the CCSD(T) energy to be
>
> E[CCSD(T)] = -184.233981
>
> which agrees with the literature [J. Phys. Chem. A vol. 104,
> p. 1304 (2000), which cites in turn J. Chem. Phys. vol. 100,
> p. 8186 (1994)].  A Dalton calculation gives the same CCSD(T)
> energy as that reported by NWChem.
>
> Is there some obvious mistake in my Molpro input file?
>
> I should also note that if, rather than using basis=pvdz, I
> explicitly define the basis using text copied from the EMSL
> basis set exchange, I get the same SCF and CCSD energies, but
> the CCSD(T) energy changes to
>
> E[CCSD(T)] = -184.235529
>
> Thanks,
> RJH
>
> -----
>
> ***,I
> memory,275,M;
>
> gprint,orbitals,civector,basis;
>
> geometry={
> N1;
> N2,N1,2.16903;
> O,N2,2.25879,N1,180;
> }
>
> basis=vdz;
>
> {hf;wf,22,1,0;occ,7,2,2;}
> ccsd(t);
>
> -----
>
> Robert Hinde
> Professor and Director of Graduate Studies,
>   Department of Chemistry
> Associate Dean for Teaching and Diversity,
>   College of Arts and Sciences
> University of Tennessee
>
>
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