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Re: MCSCF symmetry problem

Alex Granovsky
gran@classic.chem.msu.su


Dear Sergey,

Are you using GAMESS or Firefly?

Firefly results in  THE ELECTRONIC STATE IS  2-B1U under any OS.


Regards,
Alex Granovsky




On Wed Nov 19 '14 4:03pm, SergeyKassel wrote
--------------------------------------------
>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


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