Posted by pawel wielgus on June 23, 2006 at 12:34:46:
Dear Users,
I'm trying to do rather simple thing - MRCI for Li2 dimer, without symmetry (on purpose for some reasons),with all electrons correlated, full valence space calculation. I get strange errors from GUGA. The same calculation *with* symmetry (D2h) can be easily done. It is also OK when *without* symmetry 1SGg and 1SGu are frozen. Can anyone take my input file and run it somewhere on your machines? Can you see the error in the input?
Thank you in advance,
Pawel Wielgus
The error message is:
Number of vertices 99 85
CIall: IIN.GT.nIOCR
IIN= 20001
nIOCR= 20000
History of remarks
------------------
Calling history
---------------
last entry: CIALL
CIALL called by TAB2
TAB2 called by INPUT
INPUT called by GUGA
root: GUGA
--- Stop Module: guga at Fri Jun 23 11:58:30 DFT 2006 /rc= 97 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Fri Jun 23 11:58:30 DFT 2006 /rc=97 ---
And my input file:
&SEWARD &END
Title
Li2 Dimer CC-pVTZ
Basis set
Li.CC-PVTZ....
Li1 0.0 0.0 1.333700 Angstrom
Li2 0.0 0.0 -1.333700 Angstrom
End of basis
End of input
&SCF &END
Title
Li2 Dimer CC-pVTZ
Rhf
Occupied
3
Iterations
100
End of input
&RASSCF &END
Title
Li2 Dimer CC-pVTZ
Symmetry
1
Spin
1
NActEl
2 0 0
Inactive
2
Ras2
8
LumOrb
End of input
&MOTRA &END
Title
Li2 Dimer CC-pVTZ
JobIph
FROZen
0
End of input
&GUGA &END
Title
Li2 Dimer CC-pVTZ
Electrons
6
Spin
1
Symmetry
1
CIALl
1
Active
10
End of Input
&MRCI &END
Title
Li2 Dimer CC-pVTZ
SDCI
NRROOTS
1
ROOTS
1
MAXIterations
40
End of input