[molpro-user] unreasonable norm

Matija HUZAK matija.huzak at uhasselt.be
Wed Sep 14 08:35:34 BST 2011

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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