[molpro-user] a new problem about ngt=411 ngto=433

[Jules Yuan]

Hi,
   I found a problem about blocking error, in detail,the error message
appears as--

 All pairs explicitly correlated. Number of r12-pairs:          528

 ngt=                   411   ngto=                   433
 ? Error
 ? Blocking error
 ? The problem occurs in df_basis_blocks

 GLOBAL ERROR fehler on processor   0


,which sound pretty confusing, that it seems to be throwing away too many
basis functions. Also, it can take up 52GB in one hour during the
calculation, which is formidable.  The input file is

 ***,CTSdHc CCSD(T)

 Symmetry,nosym
 geometry={
  20
 0  1
~~~~~~~~~~~
}
 wf,NELEC=86,SYMMETRY=1,SPIN=0,CHARGE=0
 basis=vdz-f12
 int,,cart
 rhf
 ccsd(t)-F12a,scale_trip=1

Later, I found that this problem can be solved by deleting the line
'int,,cart'. Do people have any idea what is the mechanism for this
phenomenon?
Hope this lucky trick might be useful for people encounter the same problem
in future.

Jules
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