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Andrey
andrei_ipatov@mail.ru

I need to do some MCSCF calculations of electronic spectra of diatomic molecules, for instance, the O2 molecule.

I used the input file like that
! ================================================================    
! Input file for FireFly    
! ================================================================    
$CONTRL SCFTYP=MCSCF RUNTYP=ENERGY EXETYP=RUN $END  
$CONTRL COORD=CART UNITS=ANGS $END  
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 $END  
$MCSCF CISTEP=ALDET SOSCF=1 $END

$DET NSTATE=10 NCORE=4 NELS=8 NACT=6 $END
$DRT GROUP=D4H NPRT=1 SOCI=1 $END  
 
$DATA  
Molecule specification  
Dnh 4  
 
O  8.000000 0.000000 0.000000 -0.6035  
O  8.000000 0.000000 0.000000  0.6035  
$END  
 
$GUESS GUESS=MOREAD NORB=38 $END
$VEC
===
$END

In the output file I have the printout like



CI EIGENVECTORS WILL BE LABELED IN GROUP=C1      
PRINTING CI COEFFICIENTS LARGER THAN  0.050000

STATE   1  ENERGY=      -149.7365263188  S=  1.00  SZ=  0.00  SPACE SYM=A  

ALPHA  | BETA   | COEFFICIENT
--------|--------|------------
111010 | 111100 |   0.6865861
111100 | 111010 |  -0.6865861
101110 | 011110 |  -0.1133390
011110 | 101110 |   0.1133390
110011 | 110101 |  -0.0603978
110101 | 110011 |   0.0603978

STATE   2  ENERGY=      -149.7035781216  S=  0.00  SZ=  0.00  SPACE SYM=A  

ALPHA  | BETA   | COEFFICIENT
--------|--------|------------
111010 | 111010 |   0.6454186
111100 | 111100 |  -0.6454186
111100 | 111010 |   0.2134040
111010 | 111100 |   0.2134040
011110 | 101110 |  -0.1514058
101110 | 011110 |  -0.1514058
110011 | 110011 |  -0.0587975
110101 | 110101 |   0.0587975


The questions are the following :

1) Why the symmetry is labelled as C1 for all the states, while
in the input I have used the D4H ?

2) Is there any option to print out the total angular momentum
projections of the states (and any other properties that
can be used to identify the states in the spectrum) ?

Thanks for any help in advance.