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H-Atom: Balmerlinie

Input-File

!
! H-Atom, Balmerlinie
!

 
$CONTRL SCFTYP=NONE MULT=2 RUNTYP=TRANSITN COORD=CART CITYP=GUGA $END
 
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
 
$BASIS  GBASIS=N311 NGAUSS=6 NPFUNC=3 DIFFS=.TRUE. $END
 
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=0 NALP=1 NVAL=12 $END
 
$GUGDIA NSTATE=4 $END
 
$GUGDM  NFLGDM(3)=1 IROOT=3 $END
 
$GUGDM2 WSTATE(1)=0.0,0.0,1.0 $END
 
$CIDRT1 GROUP=C1 IEXCIT=1 NFZC=0 NDOC=0 NALP=1 NVAL=12 $END
 
$TRANST IROOTS(1)=2,3 $END
 
$DATA

H-Atom, Balmerlinie
C1

H   1.0   0.000   0.000   0.000
 
$END 

--- ROHF ORBITALS --- GENERATED AT 10:42:42 LT   1-OCT-2002
H-Atom 
E(ROHF)=       -0.4998179156, E(NUC)=    0.0000000000,    8 ITERS

 
$VEC1
 
1  1 2.375989E-01 5.064061E-01 3.752175E-01 8.363380E-03 0.00000E+00
 
1  2 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.00000E+00

bis

13  2 3.331915E-02 1.248203E+00-1.127109E-01-2.184615E-02-8.184016E-01
13  3 3.65231784E-02 7.07909068E-03 2.65197248E-01

 
$END

Output

RECOVER CI INFORMATION OF STATE 1.  IROOTS=    2
RECOVER CI INFORMATION OF STATE 2.  IROOTS=    3

CI STATE NUMBER=  2  3 : STATE MULTIPLICITY= 2 2 : NUMBER OF CSF-S=   13   13
STATE ENERGIES           -0.1187680359        0.0067252061
TRANSITION ENERGY= 8.2571E+14 [1/SEC] = 27541.95 [1/CM] = 3.41 [EV]
                                     
= 363 nm (Soll: 656.3 nm)
TRANSITION DIPOLE =   -0.614442  -0.104354   0.304570   0.693680 E*BOHR
TRANSITION DIPOLE =   -1.561768  -0.265244   0.774146   1.763172 DEBYE
OSCILLATOR STRENGTH =    0.040258
EINSTEIN COEFFICIENTS: A=  2.0369E+07 1/SEC; B=  1.9528E+08 SEC/G

H d-aug-cc-pVQZ basis (75 Basisfunktionen)
Da dabei entartete Zustände auftauchen, muss man die Differenz zwischen den 5. und 6. Zustand nehmen.

CI STATE NUMBER= 5  6 : STATE MULTIPLICITY= 2 2 : NUMBER OF CSF-S=   75   75
STATE ENERGIES       -0.1247774615       -0.0295595930

TRANSITION ENERGY= 6.2650E+14 [1/SEC] = 20897.43 [1/CM] =  2.59 [EV]
                                     
= 479 nm

Offensichtlich ist das H-Atom ein sehr ungeeignetes Objekt!

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