[molpro-user] CCSD(T) calculation
merritjm at unc.edu
Mon Apr 13 16:42:11 BST 2009
it is difficult to tell without seeing the complete input files.
Are you looking at an open shell molecule? then there could be a
difference of UHF-UCCSD(T) (g03) and RHF-RCCSD(T) (molpro)
you may also check whether you are using spherical harmonic basis
functions or cartesian functions.
zhendong zhao wrote:
> Dear Molpro users,
> I am familiar with Gaussian and GAMESS software packages, but I am
> newer to Molpro. I want to use molpro to do some CCSD(T) single point
> energy calculations. Below is my input file.
> G03 input:
> #sp ccsd(t)/6-31g(d,p)
> Molpro input:
> hf !closed-shell scf
> rccsd(t) !do ccsd(t) calculation
> The result ccsd(t) energies are different, but the calculated energy
> from GAMESS is same as from G03.
> Is my molpro input wrong? Is it possible to make an equivalent Molpro
> input to G03 input, could you give an input example?
> Thank you in advance,
> Molpro-user mailing list
> Molpro-user at molpro.net
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Atlanta, Ga 30322
Email: jeremy.merritt at emory.edu
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