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Input
!
! Calculation of excited states
! benz_311g_d1 full cis
!
$CONTRL SCFTYP=NONE RUNTYP=TRANSITN
COORD=UNIQUE CITYP=GUGA $END
$SYSTEM TIMLIM=500 MEMORY=10000000 $END
$BASIS GBASIS=N311 NGAUSS=6 NDFUNC=1 NFFUNC=0 DIFFSP=.FALSE. $END
$CIDRT1 GROUP=C1 IEXCIT=1 NFZC=0 NDOC=21
NAOS=0 NBOS=0 NVAL=111 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
Benzene
Dnh 6
C 6.0 0.00000 1.39000 0.00000
H 1.0 0.00000 2.47000 0.00000
$END
--- OPTIMIZED RHF MO-S --- GENERATED AT 8:11:01 LT 15-OCT-2002
E= -230.7440657574, E(NUC)= 204.8542911080
$VEC1
1 1 2.29934902E-01 1.90121280E-01 3.15758623E-05-1.82303326E-05 0.00000000E+00
1 2 2.47375114E-03 1.74972341E-04-1.01020328E-04 0.00000000E+00 3.57269399E-04
bis
32 26-1.19187225E-01-1.13055056E-02 1.49387191E-01 1.19187225E-01 1.13055056E-02
32 27-1.49387191E-01-1.19187225E-01
$END
Output
---------------------------
RADIATIVE TRANSITION MOMENT
---------------------------
NFZC = 132
NUMVEC= 1
NUMCI = 1
NOCC = 132
SELECT= NORMAL
IROOTS= 1 2
STATE # 1 ENERGY = -230.743887796
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
1 0.999982
222222222222222222222000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000
STATE # 2 ENERGY = -230.515040607
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2291 0.704812
222222222222222222221010000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000
2313 0.704812
222222222222222222212100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000
...... END OF CI-MATRIX DIAGONALIZATION ......
---------------------
STORE CSF INFORMATION
--------------------
READING THE DRT FILE
TITLE=CIDRT1 12:38:03 LT 15-OCT-2002
NUMBER OF CONFIGURATIONS = 2332
READING THE CI VECTOR FILE
RUN TITLE=Benzene
DRT TITLE=CIDRT1 12:38:03 LT 15-OCT-2002
2 STATES WERE COMPUTED, NWKS= 2332
STORING CSF AND CI COEF. INFORMATION FOR 2 STATES ON FILE 17.
ENERGIES ARE ...
-230.7438878 -230.5150406
...... DONE STORING CSF INFORMATION ......
------------------
TRANSITION MOMENTS
------------------
171491 WORDS OF MEMORY ARE REQUIRED.
RECOVER CI INFORMATION OF STATE 1. IROOTS= 1
RECOVER CI INFORMATION OF STATE 2. IROOTS= 2
---- LENGTH FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 2332 2332
STATE ENERGIES -230.7438877962 -230.5150406065
TRANSITION ENERGY= 1.5057E+15 [1/SEC] = 50225.00 [1/CM] =
6.23 [EV]
= 199.1 nm (exp.: 256 nm)
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 E*BOHR
TRANSITION DIPOLE = 0.000000 0.000000 0.000000 0.000000 DEBYE
OSCILLATOR STRENGTH = 0.000000
EINSTEIN COEFFICIENTS: A= 2.7418E-08 1/SEC; B= 4.3345E-08 SEC/G
CPU TIME: STEP = 28.94 , TOTAL = 181.0 SECONDS ( 3.0 MIN)
WALL CLOCK TIME: STEP = 28.94 , TOTAL = 181.0 SECONDS ( 3.0 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
---- VELOCITY FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 1 1 : NUMBER OF CSF-S= 2332 2332
STATE ENERGIES -230.7438877962 -230.5150406065
TRANSITION ENERGY= 1.5057E+15 [1/SEC] = 50225.00 [1/CM] = 6.23 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = 0.000000 0.000000 0.000000 0.000000 E/BOHR
OSCILLATOR STRENGTH IS 0.000000
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