[molpro-user] CCSD(T)/ccpvtz calculation -reg

[Kirk Peterson]

Hi,

I don’t see any error in what you’ve pasted below.  Are you sure your geometry is correct?  The eigenvalues of the overlap matrix seem pretty small for this basis set.

regards,

-Kirk

> On Jul 12, 2016, at 8:52 PM, Mano Priya <manoophys at gmail.com> wrote:
> 
> Dear Molpro users,
>                            I am trying to run CCSD(T)/cc-pvtz for a large system which contain 24 atoms with open shell . The problem is when I try to run, it ends with memory issue. Kindly help to solve this problem by giving your suggestions. I have pasted the input below.
> 
> *** Title
> memory,5500,m
> gthresh,orbital=1.d-5
> gprint,basis
> gprint,orbital
> geomtyp=xyz        ! use cartesian coordinates xmol style
> geometry={
> 24              ! Number of atoms
> 
> geometry specifications
> 
> BASIS=cc-pvTz
>  rhf
>  
>  UCCSD(t)
> ---
> 
> I have pasted the error below
> 
> 
> Eigenvalues of metric
> 
>          1 0.698E-06 0.165E-05 0.476E-05 0.511E-05 0.910E-05 0.118E-04 0.273E-04 0.314E-04
> 
> 
>  Contracted 2-electron integrals neglected if value below      1.0D-13
> 
> I have increased the memory from 1000-5500, but still the job comes out with error. 
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