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Re^2: MCSCF symmetry problem

Alex Granovsky
gran@classic.chem.msu.su


Dear Sergey,

Note, the default guess=huckel is very bad for MCSCF.
Your problems may just have been related with the use of
Huckel guess for Dinfh 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


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