[molpro-user] DFT-SAPT

[brijesh kumar]

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




-- 
Brijesh Kumar Mishra
Umea Sweden
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