[molpro-user] CCSD(T) calculation

[Jeremy Merritt]

zhendong,
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.

Jeremy

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:
>
> %chk=ccsdt-g03
> %mem=1GB
> #sp ccsd(t)/6-31g(d,p)
> .............
>
> Molpro input:
>
> geomtyp=xyz
> geometry={
> ......
> }
> basis=6-31g(d,p)
> 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,
>
> ZHendong
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>
>   

-- 
Jeremy Merritt, PhD
Department of Chemistry
CB 212 Atwood Hall
Emory University
Atlanta, Ga 30322
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Email: jeremy.merritt at emory.edu