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Alex Granovsky
gran@classic.chem.msu.su

Note, the default guess=huckel is very bad for MCSCF.
Your problems may just have been related with the use of
Huckel guess for D_infh system (as the order of
degenerated Huckel orbitals can vary).

Kind regards,
Alex Granovsky


On Wed Nov 19 '14 4:30pm, Alex Granovsky wrote
----------------------------------------------
>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