Posted by Eduard on November 10, 2010 at 12:50:09:
Hi all,
I am trying to compute the 130 doublets lowest roots of dy3+ cation, however i get this error:
David: nBasVec less than lRoots
nBasvec, lRoots = 126 130
--- Stop Module: rasscf at Wed Nov 10 12:20:27 2010 /rc= _INTERNAL_ERROR_ ---
Moreover molcas indicate that there are 490 doublets!!
I have found nothing on-line about this problem...
The input is straightforward and looks like this:
&SEWARD &END
Title
dy
Cholesky
RelInt
AMFI
ANGM
0.00000 0.00000 0.00000
Basis Set
Dy.ANO-RCC...8s7p5d4f2g1h.
Dy 0.00000 0.00000 0.00000 angstrom
End of Basis
End of Input
*------------------------------------------------------
!ln -fs JobIph_D JOBIPH
&RASSCF &END
Title
# Average for all doblets
Nactel
9 0 0
Spin
2
Symmetry
1
Inactive
27
RAS2
7
Lumorb
LevShift
0.8
CIRoot
130 130 1
End of input
*------------------------------------------------------
Thanks for your help.