[molpro-user] problem with scs-mp2 calculation

[Ricardo Mata]

Dear Aditya,

I'm not sure how you set up the job in Turbomole, but at least in
Gaussian the program decides on which algorithm to use (direct or
semi-direct) based on the type of job you are running. In Molpro, the
decision on whether to use the direct algorithms is made by the user.
Based on the the input you send, he is writing the integrals to disk.
I am unsure if the job is "big" to fill your disk just by looking at
your input, but it actually doesn't matter. For such a calculation I
would advise, in any case, to use the direct algorithms, as it will
most certainly run faster than writing all integral to disk.

Just add "gdirect" to your input before the hf card.

Best wishes,
Ricardo

2009/3/26 aditya chhikara <adichhikara at gmail.com>:
> Dear Molpro users,
>
> I'm trying to run an MP2 calculation with Molpro. However, I seem to keep
> running out of harddisk space. This seems a little strange to me since I've
> run the same calculations with Turbomole and Gaussian03 and they run fine.
> The error I get is:
>
>  ERROR WRITING 32768 WORDS AT OFFSET 9383580. TO FILE 5 IMPLEMENTATION=sf
> FILE HANDLE= -2997 IERR= -1999
>  ? Error
>  ? I/O error
>  ? The problem occurs in writew
>
> I'm giving my input below. Any suggestions would be greatly appreciated.
>
> regards,
>
> Adi
>
> Input file:
>
> ************************************************************************
>
> memory,400,M
> geomtyp=xyz
> geometry={
> 25 ! number of atoms
> bla
> C1,-0.03536,1.46799,1.86207
> C2,1.36108,1.46795,1.86207
> C3,2.05927,0.25858,1.86207
> C4,1.36102,-0.95075,1.86207
> C5,-0.03543,-0.95072,1.86207
> C6,-0.73361,0.25866,1.86207
> H7,-0.57931,2.41021,1.86207
> H8,1.90509,2.41014,1.86207
> H9,3.14723,0.25855,1.86207
> H10,1.90497,-1.89297,1.86207
> H11,-0.57943,-1.89290,1.86207
> H12,-1.82157,0.25869,1.86207
> C13,-2.08233,-0.24134,-1.73795
> C14,-1.38463,0.96921,-1.73793
> C15,0.00909,0.97750,-1.73794
> C16,0.70430,-0.24143,-1.73792
> C17,0.00901,-1.46030,-1.73794
> C18,-1.38472,-1.45192,-1.73792
> H19,-3.16940,-0.24129,-1.73792
> H20,-1.92741,1.91088,-1.73795
> H21,0.56163,1.91339,-1.73791
> H22,0.56146,-2.39624,-1.73792
> H23,-1.92753,-2.39357,-1.73794
> C24,2.14047,-0.24142,-1.73793
> N25,3.32416,-0.24136,-1.73794
> }
> GTHRESH,ENERGY=1.d-8
> CARTESIAN
> BASIS=AVDZ
> END
>
> hf !closed-shell scf
> MP2
>
> ************************************************************************************
>
>
>
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