[molpro-user] Extra symmetry error

zgf at uni.opole.pl zgf at uni.opole.pl
Sat Apr 9 13:22:51 BST 2011


 I would like to carry out CCSD(T) calculations on vanadium(III) 
 compounds, but I am getting the following error in the SEWARD program:


  EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 1 1 1 1 1 1 1   1 2 2 2 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 
 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1   1 1 1 1 1 1 1 1 1 1
                                         1 1 1 1 1 1 1 1 1 1   1 1 1 1 1

  ? Error
  ? failure in dsyev
  ? The problem occurs in diag2

 I initially requested symmetry,nosym;orient,noorient, but without these 
 keywords I keep getting the same error. Also, I managed to carry out 
 similar calculations on analogous titanium(III) compounds. How to solve 
 this problem?




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