[molpro-user] DFT-SAPT

[Andreas Hesselmann]

Dear Brijesh,

I played around with a simple example that indicates
that THRPROD might not be the critical value but
THRSW (Schwarz integral screening).

So try:
sapt,SAPT_LEVEL=3,THRSW=0d0

and if that doesn't help either the last ultimate option:

sapt,SAPT_LEVEL=3,THRPROD=0d0,THRAO=0d0,THRMO=0d0,THROV=0d0,THRSW=0d0;

If you really have to go that far I would not be
surprised if all your exchange contributions
will all be pratically equal to zero.

Best wishes,
Andreas



Am Tue, 17 Sep 2013 17:16:12 +0200
schrieb brijesh kumar <brijesh78 at gmail.com>:

> Dear All,
> I am trying to run DFT-SAPT calculations for a dimer with various
> separations between the monomers.
> For close distances ( 2, 2, 5 Angstrom) the jobs run fine.  On
> increasing the distance 8 or 10 angstrom it gives following error:
> 
> E1exch
>  ------
>  NTB,NT=                      369                      369
>  nseg=                        1  ltrack=                     4096
> lenbt= 0
>  nwl=               4999791975  lenop=                        0
> 
>  ?ERROR: NOT ENOUGH MEMORY IN init_blkbinsrt: HAVE=********  LENOP=
> 0  NSEG=     1  LENBT=       0  MemRsv_Srt2=       0
> 
>  ERROR EXIT
>  CURRENT STACK:      MAIN
> 
> ----------------
> I am using 5Gb memory and my dimer has 27 atoms.
> Could you please suggest  how to fix this problem?
> 
> Thank you
> Best Regards
> Brijesh
> 
> 
> 
> 



-- 
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Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
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