Posted by claudio on October 23, 2008 at 01:37:09:
Dear all,
I;ve a question about a RASSI calculation, with
molcas 6.
I got a system of C2v symmetry, and here
here my rassi input
&RASSI &END
NrOfJobiph's
4 8 8 4 4
1 2 3 4 5 6 7 8
1 2 3 4 5 6 7 8
1 2 3 4
1 2 3 4
CIPRint
End of input
here part of the relevant output which shows the
oscillator strength:
1 2 0.11129464E-01 0.00000000E+00 0.00000000E+00 5909147.4 5909147.4
1 3 0.68555445E-03 0.00000000E+00 0.00000000E+00 794319.45 794319.45
1 4 0.16849470E-02 0.00000000E+00 0.00000000E+00 2653113.4 2653113.4
1 5 0.21547367 0.00000000E+00 0.00000000E+00 0.46082640E+09 0.46082640E+09
1 6 0.91688104E-02 0.00000000E+00 0.00000000E+00 21296731. 21296731.
1 7 0.22060514E-04 0.00000000E+00 0.00000000E+00 53765.947 53765.947
1 8 0.22581714E-03 0.00000000E+00 0.00000000E+00 745370.07 745370.07
1 9 0.31288774E-02 1428658.5 0.00000000E+00 0.00000000E+00 1428658.5
1 10 0.12162632E-01 9894721.0 0.00000000E+00 0.00000000E+00 9894721.0
1 11 0.81341597E-01 0.10860028E+09 0.00000000E+00 0.00000000E+00 0.10860028E+09
1 12 0.18915338E-02 3902114.2 0.00000000E+00 0.00000000E+00 3902114.2
1 13 0.13455175E-02 3378104.6 0.00000000E+00 0.00000000E+00 3378104.6
1 14 0.13455582E-04 36466.529 0.00000000E+00 0.00000000E+00 36466.529
1 15 0.34920704E-01 0.10462139E+09 0.00000000E+00 0.00000000E+00 0.10462139E+09
1 16 0.30051920E-01 0.10046831E+09 0.00000000E+00 0.00000000E+00 0.10046831E+09
2 3 0.11810707E-02 0.00000000E+00 0.00000000E+00 142824.22 142824.22
2 4 0.26158449E-01 0.00000000E+00 0.00000000E+00 7242068.8 7242068.8
2 5 0.47506857E-02 0.00000000E+00
[...]
As u can see, i would expect the series to go up to 24, for the first column 1, because these are the n. of states i've requested.
However, I got up to 16. I might have 4 =0 for symmetry, but the other 4 should be ok. Do u have any comment on this apparent inconsistency?
thanks a lot
sincerely
claudio