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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
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!