[molpro-user] Strange results in DMZ calculations

Aris Mitropoulos ametrop at yahoo.gr
Wed Jun 22 15:30:18 BST 2011

 Dear molpro users,


I am trying to calculate the dipole transition moments
between the 5 lowest doublet Pi states of the AlH+ ion at points between 1 and
5 Bohr.  These moments appear at the end
of the CI calculation automatically. 
However, the sequence of these moments is not the same from point to
point, at some points moments between selected states are missing, and transition
moments appear between states other than the 5 ones selected.  Below is the output of these moments for one
point in the selected region (some decimals have been cut to shorten each
line).  Notice that the 3.2 to 1.2
transition moment is missing while moments between states I have not included
in the calculation appear in the list states 7.2 and 8.2).   Any idea what is causing this strange
behavior?  I assume that these numbers
cannot be trusted.


!MRCI trans      
<2.2|DMZ|1.2>    -0.258087720 au =  -0.6559505 Debye


!MRCI trans      
<4.2|DMZ|1.2>    -0.572326872
au =  -1.4546145 Debye


!MRCI trans      
0.238405647 au =   0.6059270 Debye


!MRCI trans       <8.2|DMZ|1.2>     0.052301019 au =   0.1329272 Debye


!MRCI trans       <8.2|DMZ|2.2>    -0.590890167 au =  -1.5017946 Debye


!MRCI trans       <8.2|DMZ|4.2>    -0.259487277 au =  -0.6595076 Debye


!MRCI trans       <7.2|DMZ|1.2>     0.073580918 au =   0.1870117 Debye


!MRCI trans       <7.2|DMZ|2.2>     0.173396650 au =   0.4407014 Debye


!MRCI trans       <7.2|DMZ|4.2>     0.479428136 au =   1.2185049 Debye


!MRCI trans       <7.2|DMZ|8.2>     0.189003096 au =   0.4803664 Debye


Thank you all,

A. Metropoulos

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