Einige Input-Files für Na2

 

STO-6G, OPTIMIZE

 

!

! Na2-Molekuel, Lit.: R=3.07 A

!  

!

 $CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END

 $SYSTEM TIMLIM=1000 MEMORY=5000000 $END

 $BASIS  GBASIS=STO NGAUSS=6 $END

 $GUESS  GUESS=HUCKEL $END

 $DATA

Na2-Molekuel, Singlet

DNH 2

 

O   11.0    0.00000   0.00000   1.50

 $END

 

STO-6G, MCSCF, MOREAD

 

!

! Na2-Molekuel, Lit.: R=3.07 A

!  

!

 $CONTRL SCFTYP=MCSCF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END

--$CONTRL EXETYP=CHECK $END

 $SYSTEM TIMLIM=1000 MEMORY=5000000 $END

--$SCF    DIRSCF=.TRUE. $END

 $BASIS  GBASIS=STO NGAUSS=6 $END

 $DET NCORE=8 NACT=6 NELS=6 NSTATE=1 $END

 $DRT GROUP=D2H FORS=.TRUE. NMCC=8 NDOC=3 NVAL=3 $END

 $GUESS  GUESS=MOREAD NORB=18 $END

 $DATA

Na2-Molekuel, Singlet

DNH 2

 

O   11.0    0.00000   0.00000   1.50

 $END

 

--- OPTIMIZED RHF      MO-S --- GENERATED AT 13:44:09 LT  17-JUN-2002

E=     -322.4122204712, E(NUC)=   23.8350251457

 $VEC  

 1  1 7.04854854E-01 8.04145490E-03 0.00000000E+00 0.00000000E+00 6.07232708E-05

 1  2-2.02508006E-03 0.00000000E+00 0.00000000E+00-7.77846506E-04-7.04854854E-01

 1  3-8.04145490E-03 0.00000000E+00 0.00000000E+00 6.07232708E-05 2.02508006E-03

 1  4 0.00000000E+00 0.00000000E+00-7.77846506E-04

 

bis

 

18  3 8.65967015E-02 0.00000000E+00 0.00000000E+00-3.09541712E-01-8.80935282E-01

18  4 0.00000000E+00 0.00000000E+00 1.18458774E+00

 $END  

 

cc-pVQZ (externer Basissatz)

 

!

! Na2-Molekuel, Lit.: R=3.07 A

!  

!

 $CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE COORD=UNIQUE $END

-- $CONTRL EXETYP=CHECK $END

 $SYSTEM TIMLIM=1000 MEMORY=5000000 $END

-- $SCF    DIRSCF=.TRUE. $END

-- $BASIS  GBASIS=DZV $END

 $GUESS  GUESS=HUCKEL $END

 $DATA

Na2-Molekuel, Singlet

DNH 2

 

Na   11.0    0.00000   0.00000   1.50   

 S  16

  1        1224000.000         0.4788940000E-05

  2        183200.0000         0.3723950000E-04

  3        41700.00000         0.1958310000E-03

  4        11810.00000         0.8266980000E-03

  5        3853.000000         0.3002510000E-02

  6        1391.000000         0.9703100000E-02

 

bis

 

F   1

  1       0.1036000000          1.000000000   

G   1

  1       0.1722000000          1.000000000

  

 $END

 

Man beachte, dass vor der $END-Zeile eine Leerzeile stehen muss!

 

TZV-d3f-diff HESSIAN

 

 

TZV-d3f-diff, MP2