[molpro-user] unreasonable norm

[Matija HUZAK]

Dear all,

 

I am trying to calculate doubly excited states of linear  acenes starting from naphthalene at the MP2, MP3, MP4, CCSD, CCSD(T) level.

All the time I am facing the "unreasonable norm" problem. Until now I have used , SHIFT option for CCSD and CCSD(T) but problem still occurs. I also set _CC_NORM_MAX=2.0 but in this case I got strange results for the  MP2, MP3, MP4 . they are lower in energy than CCSD and CCSD(T).

Any help to fix this problem would be appreciated.  

 

Best regards
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