[Debichem-devel] Bug#641474: Bug#641474: psi3 fails using basis sets cc-pVNZ with N > 5

[Michael Banck]

severity 641474 normal
thanks

Hi,

On Tue, Sep 13, 2011 at 06:30:26PM +0200, Georg wrote:
> % SCF-Rechnung am Wasserstoffmolekül mit der "pV7Z"-Basis
> psi:(
>  label = "cc-pV7Z SCF H2"
>  jobtype = sp
>  wfn = scf
>  reference = rhf
>  num_threads = 8
>  memory = (3.072 GB)
>  basis = "cc-pV7Z"
>  units = angstrom
>  zmat = (
>    h
>    h 1 0.74611
>   )
>  )
> 
> .... and here the console output:
> 
>  The PSI3 Execution Driver
> PSI3 will perform a RHF SCF energy computation:
> The following programs will be executed:
>  input
>  cints
>  cscf
>  psiclean
> 
> input
> cints
> std::exception
> cints failed due to errors
>  CINTS error: std::exception

There is a maximum angular momentum that libint (what cints uses AFAIK)
can deal with, N=7 apparently surpasses it even for hydrogen.

Is there any reason you need such a huge basis?  I assume H2 is just a
test run, or are you doing research on it?  I believe you could
recompile psicode and change the hard-coded limits in libint if you
really need it.


cheers,

Michael