[molpro-user] problem with cc-pVnz-PP basis set

[Peng Zou]

Dear Molpro users,
  We met this UNREASONABLE NORM. CAL. STOPPED problem during energy 
calculation of a bromine compound using QCISD(T) with ECP basis set 
(cc-pvnz-pp developed by Dr. Kirk Peterson and coworks). I tried to 
search the email archives and found that it could be the basis set may 
be so unbalanced on bromine. However, the HF calculation is fine with 
cc-pvnz-pp basis sets. And I've tried to use smaller basis set (3-21G, 
and 6-311G) as starting point, and read in the orbitals for later ECP 
basis sets calculation. It failed. Part of the output is attached below. 
The Norm. parameter seems to have a huge jump on Iter. 3. The change is 
actually very big at Iter. 2. Any suggestions are highly appreciated.
  Best regards,
Peng

ITER.       NORM       CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE        
DEN1      VAR(S)    VAR(P)  DIIS     TIME
   1      1.27517057    -0.39536036  -492.68948796    -0.39536036    
-0.02172057  0.17D-02  0.63D-01  0  0     2.23
   2      2.55280534    -0.41495025  -492.70907784    -0.01958988    
-0.07537923  0.42D-03  0.74D+00  0  0     4.03
   3     18.33412068    -0.43777980  -492.73190740    -0.02282955    
-0.87898236  0.62D-03  0.89D+01  1  1     5.83

 UNREASONABLE NORM. CALCULATION STOPPED