Posted by Pawel Wielgus on December 19, 2005 at 22:27:54:
Dear Molcas Users,
I'm trying to do MRCI calculations for C2 dimer using D2h symmetry. I need to freeze 1sigma(g) and 1sigma(u) orbitals in CAS and then use obtained orbitals for MRCI. My CAS energy is in a perfect agreement with results previously published by Dunning at al. But then there is something strange happening on the stage of GUGA, so my MRCI is not even started. Below I attach the final lines from my output file as well as my whole input file.
Could you take a look on this please? What wrong am I doing? Or is it maybe something wrong with my MOLCAS?
All the tests passed. My MOLCASMEM is 6000.
Thank you in advance,
Pawel Wielgus
Chemistry Department, Wroclaw University of Technology
POLAND
OUTPUT:
Config: LMN.GT.JSYL
LMN,JSYL= 31128 30000
History of remarks
------------------
Calling history
---------------
last entry: CONFIG
CONFIG called by INPUT
INPUT called by GUGA
root: GUGA
grabit: MOLCASMEM is 6000
--- Stop Module: guga at Mon Dec 19 22:11:28 NFT 2005 /rc= 97 ---
Non-zero return code - check program input/output
--- Stop Module: auto at Mon Dec 19 22:11:28 NFT 2005 /rc=97 ---
INPUT:
&SEWARD &END
Title
C2 Dimer R=1.2520 BS=cc-pVTZ
Symmetry
X Y Z
Basis set
C..... / inline
6. 3
(HERE GOES cc-pVTZ basis set)
C 0.0 0.0 0.626000 angstrom
End of basis
End of input
&SCF &END
Title
C2 Dimer R=1.2520 BS=cc-pVTZ
Rhf
Aufbau
6 2
Iterations
100
End of input
&RASSCF &END
Title
C2 Dimer R=1.2520 BS=cc-pVTZ
OUTOrbitals
canonical
Symmetry
1
Spin
1
NActEl
8 0 0
Inactive
1 0 0 0 1 0 0 0
Ras2
2 1 1 0 2 1 1 0
LumOrb
End of input
&MOTRA &END
Title
C2 Dimer R=1.2520 BS=cc-pVTZ
JobIph
End of input
&GUGA &END
Title
C2 Dimer R=1.2520 BS=cc-pVTZ
Electrons
12
Spin
1
Symmetry
8
CIALl
1
Inactive
1 0 0 0 1 0 0 0
Active
2 1 1 0 2 1 1 0
End of Input
&MRCI &END
SDCI
NRROOTS
1
ROOTS
1
MAXIterations
40
End of input