Re: [cclib-devel] mpenergies and GAMESS

[Noel O'B. <bao...@gm...>]

On 02/03/07, Karol Langner <kar...@kn...> wrote:
> On Friday 02 of March 2007 12:05, Noel O'Boyle wrote:
> > Running ccget mpenergies on the GAMESS-US output files, we get:
> >
> > Attempting to parse water_ccd.out
> > mpenergies:
> > [ [-2073.99919009]]
> > Attempting to parse water_ccsd(t).out
> > mpenergies:
> > [ [-2073.99919009]]
> > Attempting to parse water_ccsd.out
> > mpenergies:
> > [ [-2073.99919009]]
> > Attempting to parse water_mp2.out
> > mpenergies:
> > [ [-2040.91709961]]
> >
> > Should I be worried about the difference in the values? The reason I
> > ask now, is that I am wondering whether to include this code (the code
> > for parsing mpenergies from CC calculations) in the release branch.
> >
> > Noel
>
> This difference is due to a difference in basis sets. Job water_mp2 uses
> STO-3G, while all the CC calculations were done for 6-31G(d,p). The problem
> is that GAMESS aborts if the number of correlating orbitals is smaller than
> the number of occupied ones (2 versus 4 for STO-3G). I'm not sure how
> critical this is from the chemical point of view, but Gaussian for instance
> has no problem with it (no warning).
OK, that's fine...I'll go ahead with merging this code.