Ceilidh ... MCSCF symmetry problem

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MCSCF symmetry problem

Dear GAMESS users,
1) I`m trying to calculate Potential Energy Curves (PEC) of CO2 by means MCSCF+MRCI. I need to calculate electronic states with certain symmetry. With NEXT=8 calculation time is inconvenient for calculations on the PC. So I went to Linux cluster, but surprisingly, there are some difference in their outputs. More concrete:
input:
$CONTRL SCFTYP=MCSCF MULT=2 ICHARG=1 UNITS=BOHR $END
$BASIS GBASIS=TZV $END
$GUESS NORDER=1 IORDER(9)=11,10,9 $END
$MCSCF CISTEP=GUGA FORS=.TRUE. MAXIT=90 FULLNR=.TRUE.
ACURCY=1.0E-4 ENGTOL=1.0E-5 $END
$DRT GROUP=D2h FORS=.TRUE. NMCC=3 NDOC=7 nalp=1 NVAL=4 $END
$GUGDIA NSTATE=1 ITERMX=90 $END
$DATA
Title
Dnh 2
O 8.0 0.0 0.0 -2.2
C 6.0 0.0 0.0 0.0
$END
output.
GAMESS (WIN):
...
THE MAXIMUM ELECTRON EXCITATION WILL BE 9

SYMMETRIES FOR THE 3 CORE, 12 ACTIVE, 0 EXTERNAL MO-S ARE
CORE= B1U AG AG
ACTIVE= AG B1U B2U B3U AG B3G B2G B1U B3U B2U
DOC DOC DOC DOC DOC DOC DOC ALP VAL VAL
ACTIVE= AG B1U
VAL VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 11
NUMBER OF BETA ELECTRONS = 10

THE ELECTRONIC STATE IS 2-B1U
...
--------------------
GAMESS (Linux ):
...
THE MAXIMUM ELECTRON EXCITATION WILL BE 9

SYMMETRIES FOR THE 3 CORE, 12 ACTIVE, 0 EXTERNAL MO-S ARE
CORE= B1U AG AG
ACTIVE= AG B1U B2U B3U AG B3G B2G B1U B3U B2U
DOC DOC DOC DOC DOC DOC DOC ALP VAL VAL
ACTIVE= AG B1U
VAL VAL

MOLECULAR CHARGE = 1
NUMBER OF ALPHA ELECTRONS = 11
NUMBER OF BETA ELECTRONS = 10

THE ELECTRONIC STATE IS 2-AG
...

What is wrong with it?

Best regards, Sergey

Wed Nov 19 '14 4:03pm

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