 ## Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  MCSCF symmetry problem

SergeyKassel
galitskiy@uni-kassel.de

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   This message read 710 times