| Arbeiten mit GAMESS |
H2, STO-6G, S0, single point
!
! H2-Molekuel, CI
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=ENERGY COORD=ZMT
CITYP=GUGA
$END
$SYSTEM TIMLIM=10 MEMORY=1000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$CIDRT
GROUP=C1 IEXCIT=2 NFZC=0 NDOC=1 NVAL=1 $END
$GUGDIA NSTATE=2 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel, CI
DNH 4
H
H 1 R
R 0.74
$END
Output,
Output mit RUNTYP=OPTIMIZE in $CONTRL
H2, 6-311G, NVAL=4
!
! H2-Molekuel, CI, erster angeregter Zustand
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=ENERGY COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=0 NDOC=1 NVAL=3 $END
$GUGDIA NSTATE=4 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2-Molekuel, CI
DNH 2
H 1.0 0.00000 0.00000 0.36709
$END
Dazugehöriger Output-File.
Cyclopropylium
!
! Cyclopropylium, Start-MO's: optimized CI, excited state
!
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=1 RUNTYP=OPTIMIZE COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=6000000 $END
$BASIS GBASIS=N31 NGAUSS=6 $END
$CIDRT GROUP=C1 IEXCIT=2 NFZC=4 NDOC=6 NAOS=0 NBOS=0 NVAL=23 $END
$CIDET ITERMAX=200 $END
$STATPT OPTTOL=1.0E-6 NSTEP=1000 $END
$SCF NCONV=6 $END
$GUGDIA NSTATE=2 $END
$GUGDM IROOT=2 NFLGDM(2)=1 $END
! IEXCIT: electron excitation level, here singles and doubles
! NFZC: number of frozen core orbitals, here all sigma MOs
! NDOC: number of doubly occupied MOs, NAOS, NBOS: number of singly occupied
! alpha and beta spins, NVAL: number of empty MOs, here 5
! NSTATE: states to be calculated, here ground,first and second excited
! IROOT: maximum number of states to be calculated (output)
!---------------------------------------------------------------------------
$GUESS GUESS=MOREAD NORB=33 $END
!---------------------------------------------------------------------------
$DATA
Cyclopropylium
CNH 3
C 6.0 0.00000 1.3900 0.00000
H 1.0 0.00000 2.4700 0.00000
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 11:02:58 LT 15-JUL-2002
E= -114.9390570359, E(NUC)= 59.4108701714
$VEC
1 1 5.74872747E-01 1.33416631E-02 7.32451043E-04 4.22880808E-04 0.00000000E+00
1 2-2.63507067E-03-1.08634393E-03-6.27200954E-04 0.00000000E+00 5.74872747E-01
1 3 1.33416631E-02-7.32451044E-04 4.22880807E-04 0.00000000E+00-2.63507067E-03
1 4 1.08634392E-03-6.27200960E-04 0.00000000E+00 5.74872747E-01 1.33416631E-02
1 5 0.00000000E+00-8.45761615E-04 0.00000000E+00-2.63507067E-03 0.00000000E+00
1 6 1.25440191E-03 0.00000000E+00-3.99718282E-04 9.93015662E-05-3.99718282E-04
1 7 9.93015662E-05-3.99718282E-04 9.93015662E-05
2 1 7.78801884E-01 2.03720289E-02 1.80392514E-03 1.03968969E-03 0.00000000E+00
2 2-2.15249838E-02-7.81286678E-03-5.54715545E-03 0.00000000E+00-1.85639005E-01
bis
32 7 1.09965981E+00-7.95879745E-01-1.05306751E+00
33 1-5.39000077E-02-1.37288942E+00 7.76791874E-02 6.42744683E-02 0.00000000E+00
33 2 8.00292191E+00 5.08292390E+00 2.97941393E+00 0.00000000E+00 2.52001358E-02
33 3 6.41873746E-01 2.38785251E-01 3.20633471E-01 0.00000000E+00-3.74164547E+00
33 4 2.84322247E+00-5.84496772E-01 0.00000000E+00 2.86998718E-02 7.31015670E-01
33 5 3.80245628E-01 5.29320263E-02 0.00000000E+00-4.26127644E+00 8.76635974E-01
33 6 3.13709691E+00 0.00000000E+00 9.39333119E-01 1.24287770E+00-4.39171035E-01
33 7-5.81088729E-01-5.00162084E-01-6.61788971E-01
$END
NO2
!
! NO2-Molekuel
!
$CONTRL SCFTYP=ROHF MULT=2 RUNTYP=TRUDGE COORD=HINT CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$TRUDGE OPTMIZ=GEOMETRY NPAR=2 IEX(1)=21,22 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUGDM2 WSTATE(1)=1.0,0.0 $END
$CIDRT GROUP=C2V IEXCIT=2 NFZC=3 NDOC=8 NALP=1 NVAL=3 $END
$GUGDIA NSTATE=4 ITERMX=200 $END
$GUGDM IROOT=1 NFLGDM(1)=1 $END
$GUESS GUESS=MOREAD NORB=15 $END
$DATA
NO2-Molekuel
CNV 2
N 7.0 LC 0.00 0.0 0.0 - O
O 8.0 PCC 1.20 56.0 0.0 + O K
$END
--- ROHF ORBITALS --- GENERATED AT 16:05:11 LT 21-NOV-2002
NO2-Molekuel
E(ROHF)= -203.2195979212, E(NUC)= 62.4508128926, 2 ITERS
$VEC
1 1 0.000000E+00 0.000000E+00 0.000000E+00 4.06863259E-03 0.000000E+00
1 2 7.05018278E-01 9.63194509E-03 0.000000E+00 2.23260752E-03-1.14647654E-03
1 3-7.05018278E-01-9.63194509E-03 0.000000E+00 2.23260752E-03 1.14647654E-03
2 1 4.50907799E-04-4.74594282E-03 0.000000E+00 0.000000E+00-1.90810897E-03
| Seitenanfang | Arbeiten mit GAMESS |