[molpro-user] CCSD(T) calculation

[Kirk Peterson]

Zhendong,

I think you probably just need to use cartesian polarization functions  
rather than Molpro's default of spherical.  Just place the
word "cartesian" on its own line before the hf command.

-Kirk

PS - I'm not sure if your basis set designation really works - you  
might try 6-31g**, which should be equivalent.

On Apr 13, 2009, at 7:37 AM, 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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