!
! Na-Atom, CI, transition
!
$CONTRL SCFTYP=NONE MULT=2 RUNTYP=TRANSITN
CITYP=GUGA $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$CIDRT GROUP=C1 IEXCIT=1 NFZC=0 NDOC=5
NALP=1 NVAL=68 $END
$GUGDIA NSTATE=4 $END
$GUGDM NFLGDM(2)=1 IROOT=2 $END
$GUGDM2 WSTATE(1)=0.0,1.0 $END
$CIDRT1 GROUP=C1 IEXCIT=2 NFZC=0 NDOC=5 NALP=1 NVAL=68 $END
$TRANST IROOTS(1)=1,2 $END
$DATA
Na-Atom, Basissatz explizit
C1
Na 11.0 0.00000 0.00000 0.00000
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
7 542.5000000 0.2823370000E-01
8 224.9000000 0.7320580000E-01
9 97.93000000 0.1628970000
10 44.31000000 0.2887080000
11 20.65000000 0.3468290000
12 9.729000000 0.2068650000
13 4.228000000 0.3280090000E-01
14 1.969000000 -0.6477360000E-03
15 0.8890000000 0.1458780000E-02
16 0.3964000000 -0.1783460000E-03
S 16
1 1224000.000 -0.1169580000E-05
2 183200.0000 -0.9091100000E-05
3 41700.00000 -0.4784990000E-04
4 11810.00000 -0.2019620000E-03
5 3853.000000 -0.7358370000E-03
6 1391.000000 -0.2387460000E-02
7 542.5000000 -0.7049690000E-02
8 224.9000000 -0.1878560000E-01
9 97.93000000 -0.4461530000E-01
10 44.31000000 -0.8977410000E-01
11 20.65000000 -0.1429400000
12 9.729000000 -0.1243150000
13 4.228000000 0.9996480000E-01
14 1.969000000 0.4170800000
15 0.8890000000 0.4751230000
16 0.3964000000 0.1632680000
S 16
1 1224000.000 0.1758710000E-06
2 183200.0000 0.1365940000E-05
3 41700.00000 0.7197950000E-05
4 11810.00000 0.3033490000E-04
5 3853.000000 0.1107520000E-03
6 1391.000000 0.3585960000E-03
7 542.5000000 0.1062720000E-02
8 224.9000000 0.2826870000E-02
9 97.93000000 0.6767420000E-02
10 44.31000000 0.1364800000E-01
11 20.65000000 0.2228140000E-01
12 9.729000000 0.1960110000E-01
13 4.228000000 -0.1677080000E-01
14 1.969000000 -0.7737340000E-01
15 0.8890000000 -0.1135010000
16 0.3964000000 -0.1391300000
S 1
1 0.6993000000E-01 1.000000000
S 1
1 0.3289000000E-01 1.000000000
S 1
1 0.1612000000E-01 1.000000000
P 9
1 413.4000000 0.9081960000E-03
2 97.98000000 0.7417730000E-02
3 31.37000000 0.3574640000E-01
4 11.62000000 0.1185200000
5 4.671000000 0.2614030000
6 1.918000000 0.3783950000
7 0.7775000000 0.3346320000
8 0.3013000000 0.1268440000
9 0.2275000000 -0.1471170000E-01
P 9
1 413.4000000 -0.9017410000E-04
2 97.98000000 -0.7393420000E-03
3 31.37000000 -0.3573090000E-02
4 11.62000000 -0.1201420000E-01
5 4.671000000 -0.2671780000E-01
6 1.918000000 -0.3927530000E-01
7 0.7775000000 -0.3760830000E-01
8 0.3013000000 -0.4332280000E-01
9 0.2275000000 0.5180030000E-01
P 1
1 0.7527000000E-01 1.000000000
P 1
1 0.3126000000E-01 1.000000000
P 1
1 0.1342000000E-01 1.000000000
D 1
1 0.1538000000 1.000000000
D 1
1 0.8650000000E-01 1.000000000
D 1
1 0.4870000000E-01 1.000000000
F 1
1 0.1912000000 1.000000000
F 1
1 0.1036000000 1.000000000
G 1
1 0.1722000000 1.000000000
$END
--- ROHF ORBITALS --- GENERATED AT 15:05:35 LT 30-SEP-2002
Na-Atom
E(ROHF)= -161.8586770044, E(NUC)= 0.0000000000, 9 ITERS
$VEC1
1 1 9.99975056E-01-2.83930028E-04-4.75098090E-04-1.15345508E-03 9.13235608E-04
1 2-5.05755841E-05-2.69737447E-11 4.20361728E-10 0.00000000E+00-2.57506623E-11
1 3 4.02388243E-10 0.00000000E+00 0.00000000E+00-1.42280285E-10 0.00000000E+00
bis
74 13 7.49319921E+00 7.49319921E+00 2.85521513E-09-6.34027717E-11 2.85521513E-09
74 14 1.17303504E-09-6.34027717E-11 1.17303504E-09 4.38756820E+00 4.38756820E+00
74 15 4.38756820E+00 5.24198465E-10-2.82779305E-11 1.27736884E-09
$END
STATE # 1 ENERGY = -161.859939697
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
6 0.999861
22222100000000000000000000000000000000000000000000000000000000000000000000
STATE # 2 ENERGY = -161.786466202
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2238 0.251403
22222000000010000000000000000000000000000000000000000000000000000000000000
2310 0.196108
22222000001000000000000000000000000000000000000000000000000000000000000000
2382 0.337251
22222000100000000000000000000000000000000000000000000000000000000000000000
2418 0.787261
22222001000000000000000000000000000000000000000000000000000000000000000000
2454 -0.402234
22222010000000000000000000000000000000000000000000000000000000000000000000
STATE # 3 ENERGY = -161.786466201
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
2238 -0.187733
22222000000010000000000000000000000000000000000000000000000000000000000000
2274 0.076389
22222000000100000000000000000000000000000000000000000000000000000000000000
2310 0.246608
22222000001000000000000000000000000000000000000000000000000000000000000000
2382 0.562621
22222000100000000000000000000000000000000000000000000000000000000000000000
2418 -0.523201
22222001000000000000000000000000000000000000000000000000000000000000000000
2454 -0.552294
22222010000000000000000000000000000000000000000000000000000000000000000000
------------------
TRANSITION MOMENTS
------------------
63878 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= 2 2 : NUMBER OF CSF-S= 2454 2454
STATE ENERGIES -161.8599396967
-161.7864662016
TRANSITION ENERGY= 4.8343E+14 [1/SEC] = 16125.20 [1/CM] = 2.00 [EV]
= 620 nm; das ist ein akzeptables
Ergebnis
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = -0.045576 -2.596271 -0.014820 2.596713 E*BOHR
TRANSITION DIPOLE = -0.115844 -6.599113
-0.037669 6.600237 DEBYE
OSCILLATOR STRENGTH = 0.330284
EINSTEIN COEFFICIENTS: A= 5.7283E+07 1/SEC; B= 2.7364E+09 SEC/G
CPU TIME: STEP = 3.85 , TOTAL = 32.1 SECONDS ( 0.5 MIN)
WALL CLOCK TIME: STEP = 3.85 , TOTAL = 32.1 SECONDS ( 0.5 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
---- VELOCITY FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 2 2 : NUMBER OF CSF-S= 2454 2454
STATE ENERGIES -161.8599396967 -161.7864662016
TRANSITION ENERGY= 4.8343E+14 [1/SEC] = 16125.20 [1/CM] = 2.00 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = -0.002954 -0.168274 -0.000961 0.168302 E/BOHR
OSCILLATOR STRENGTH IS 0.257015
ATOMIC BASIS SET
----------------
THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS
NA
1 S 1 1224000.000000 0.125599 ( 0.000005)
1 S 2 183200.000000 0.235022 ( 0.000037)
1 S 3 41700.000000 0.407281 ( 0.000196)
1 S 4 11810.000000 0.667491 ( 0.000827)
1 S 5 3853.000000 1.046514 ( 0.003003)
1 S 6 1391.000000 1.575132 ( 0.009703)
1 S 7 542.500000 2.261928 ( 0.028234)
1 S 8 224.900000 3.030043 ( 0.073206)
1 S 9 97.930000 3.614191 ( 0.162897)
1 S 10 44.310000 3.533835 ( 0.288708)
1 S 11 20.650000 2.394510 ( 0.346829)
1 S 12 9.729000 0.812175 ( 0.206865)
1 S 13 4.228000 0.068928 ( 0.032801)
1 S 14 1.969000 -0.000767 ( -0.000648)
1 S 15 0.889000 0.000952 ( 0.001459)
1 S 16 0.396400 -0.000064 ( -0.000178)
Das innere s-AO wird durch 12 Gaußfunktionen dargestellt!
2 S 17 1224000.000000 -0.030701 ( -0.000001)
2 S 18 183200.000000 -0.057424 ( -0.000009)
2 S 19 41700.000000 -0.099602 ( -0.000048)
2 S 20 11810.000000 -0.163208 ( -0.000202)
2 S 21 3853.000000 -0.256693 ( -0.000736)
2 S 22 1391.000000 -0.387896 ( -0.002387)
2 S 23 542.500000 -0.565267 ( -0.007050)
2 S 24 224.900000 -0.778218 ( -0.018786)
2 S 25 97.930000 -0.990728 ( -0.044615)
2 S 26 44.310000 -1.099794 ( -0.089774)
2 S 27 20.650000 -0.987706 ( -0.142940)
2 S 28 9.729000 -0.488493 ( -0.124315)
2 S 29 4.228000 0.210248 ( 0.099965)
2 S 30 1.969000 0.494524 ( 0.417080)
2 S 31 0.889000 0.310289 ( 0.475123)
2 S 32 0.396400 0.058182 ( 0.163268)
Das nächste s-AO wird durch 16 Gaußfunktionen dargestellt.
3 S 33 1224000.000000 0.014999 ( 0.000000)
3 S 34 183200.000000 0.028032 ( 0.000001)
3 S 35 41700.000000 0.048679 ( 0.000007)
3 S 36 11810.000000 0.079645 ( 0.000030)
3 S 37 3853.000000 0.125524 ( 0.000111)
3 S 38 1391.000000 0.189290 ( 0.000359)
3 S 39 542.500000 0.276851 ( 0.001063)
3 S 40 224.900000 0.380474 ( 0.002827)
3 S 41 97.930000 0.488245 ( 0.006767)
3 S 42 44.310000 0.543216 ( 0.013648)
3 S 43 20.650000 0.500219 ( 0.022281)
3 S 44 9.729000 0.250241 ( 0.019601)
3 S 45 4.228000 -0.114599 ( -0.016771)
3 S 46 1.969000 -0.298060 ( -0.077373)
3 S 47 0.889000 -0.240826 ( -0.113501)
3 S 48 0.396400 -0.161083 ( -0.139130)
Das dritte s-AO wird ebenfalls durch 16 Gaußfunktionen
dargestellt.
4 S 49 0.069930 0.096919 ( 1.000000)
5 S 50 0.032890 0.055044 ( 1.000000)
6 S 51 0.016120 0.032243 ( 1.000000)
Das 4., 5. und 6. AO wird nur noch durch 1 s-AO
dargestellt.
7 P 52 413.400000 2.415467 ( 0.000908)
7 P 53 97.980000 3.262505 ( 0.007418)
7 P 54 31.370000 3.786464 ( 0.035746)
7 P 55 11.620000 3.627920 ( 0.118520)
7 P 56 4.671000 2.561128 ( 0.261403)
7 P 57 1.918000 1.218609 ( 0.378395)
7 P 58 0.777500 0.348579 ( 0.334632)
7 P 59 0.301300 0.040400 ( 0.126844)
7 P 60 0.227500 -0.003298 ( -0.014712)
Das erste p-AO wird durch 9 Gaußfunktionen dargestellt (3
mal: px, py, pz)
8 P 61 413.400000 -2.374231 ( -0.000090)
8 P 62 97.980000 -3.219180 ( -0.000739)
8 P 63 31.370000 -3.746841 ( -0.003573)
8 P 64 11.620000 -3.640664 ( -0.012014)
8 P 65 4.671000 -2.591440 ( -0.026718)
8 P 66 1.918000 -1.252156 ( -0.039275)
8 P 67 0.777500 -0.387826 ( -0.037608)
8 P 68 0.301300 -0.136598 ( -0.043323)
8 P 69 0.227500 0.114957 ( 0.051800)
9 P 70 0.075270 0.056198 ( 1.000000)
10 P 71 0.031260 0.018736 ( 1.000000)
11 P 72 0.013420 0.006511 ( 1.000000)
12 D 73 0.153800 0.062170 ( 1.000000)
13 D 74 0.086500 0.022708 ( 1.000000)
14 D 75 0.048700 0.008310 ( 1.000000)
15 F 76 0.191200 0.035588 ( 1.000000)
16 F 77 0.103600 0.008964 ( 1.000000)
17 G 78 0.172200 0.008821 ( 1.000000)
TOTAL NUMBER OF SHELLS = 17
TOTAL NUMBER OF BASIS FUNCTIONS = 74
NUMBER OF ELECTRONS = 11
CHARGE OF MOLECULE = 0
STATE MULTIPLICITY = 2
NUMBER OF OCCUPIED ORBITALS (ALPHA) = 6
NUMBER OF OCCUPIED ORBITALS (BETA ) = 5
TOTAL NUMBER OF ATOMS = 1
---------------------------
RADIATIVE TRANSITION MOMENT
---------------------------
NFZC = 74
NUMVEC= 1
NUMCI = 1
NOCC = 74
SELECT= NORMAL
IROOTS= 1 2
--------------------
FIRST CI CALCULATION
--------------------
----------------------- ----------------------------
GUGA DISTINCT ROW TABLE WRITTEN BY B.R.BROOKS,P.SAXE
----------------------- ----------------------------
GROUP=C1 NPRT= 0
FORS= F INTACT= F
FOCI= F MXNINT= 20000
SOCI= F MXNEME= 7500
IEXCIT= 2 NWORD = 180018
-CORE- -INTERNAL- -EXTERNAL-
NFZC= 0 NDOC= 5 NEXT= 0
NMCC= 0 NAOS= 0 NFZV= 0
NBOS= 0
NALP= 1
NVAL= 68
THE MAXIMUM ELECTRON EXCITATION WILL BE 2
SYMMETRIES FOR THE 0 CORE, 74 ACTIVE, 0 EXTERNAL MO-S ARE
ACTIVE= A A A A A A A A A A
DOC DOC DOC DOC DOC ALP VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A A A A A A A
VAL VAL VAL VAL VAL VAL VAL VAL VAL VAL
ACTIVE= A A A A
VAL VAL VAL VAL
MOLECULAR CHARGE = 0
NUMBER OF ALPHA ELECTRONS = 6
NUMBER OF BETA ELECTRONS = 5
THE ELECTRONIC STATE IS 2-A
THE DISTINCT ROW TABLE HAS 305 ROWS.
THE WAVEFUNCTION CONTAINS 371694 WALKS (CSF-S).
TOTAL NUMBER OF INTEGRALS = 3984123
NUMBER OF INTEGRALS/GROUP = 207999
NUMBER OF INTEGRAL GROUPS = 20
MAXIMUM RECORD SIZES ARE 371694 FOR UNIT 11 371694 FOR UNIT 12
371694 FOR UNIT 15 207999 FOR UNIT 16
...... END OF -DRT- GENERATION ......
-------------------------
---------------------------------------
ENERGY MATRIX CALCULATION WRITTEN BY B.R.BROOKS,W.D.LAIDIG,P.SAXE
------------------------- ---------------------------------------
COMPUTING THE HAMILTONIAN FOR THE 371694 CSF-S...
685702465 IS THE TOTAL NUMBER OF GENERATED LOOPS
685702465 WERE CREATED BY THE LOOP-DRIVEN ALGORITHM
0 WERE CREATED IMPLICITLY
202599860 IS THE TOTAL NUMBER OF PROCESSED LOOPS
1089625 DIAGONAL LOOPS ARE STORED ON WORK15 IN 146 BUFFERS OF 7500 ELEMENTS.
201510235 OFF DIAGONAL LOOPS ARE STORED ON WORK16 IN 26869 BUFFERS OF 7500
ELEMENTS.
...... END OF ENERGY MATRIX CALCULATION ......
CPU TIME: STEP = 930.21 , TOTAL = 997.4 SECONDS ( 16.6 MIN)
WALL CLOCK TIME: STEP = 930.21 , TOTAL = 997.4 SECONDS ( 16.6 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
-----------------------------------------
DAVIDSON METHOD CI-MATRIX DIAGONALIZATION
WRITTEN BY STEVE ELBERT
-----------------------------------------
NUMBER OF STATES REQUESTED = 4
MAX. NUMB. OF EXPAN. VEC = 30
MAX. NUMB. IMPROVED STATES = 4
MAX. NUMB. OF ITERATIONS = 50
CONVERGENCE CRITERION = 1.0E-05
CHOOSING OUT OF MEMORY STORAGE OF HAMILTONIAN,
AND OUT OF MEMORY STORAGE OF TRIAL VECTORS.
TO HOLD VECTORS IN MEMORY WOULD REQUIRE 24552371 WORDS,
SO FILES 12 AND 15 WILL BE USED TO STORE VECTORS.
NUMBER OF WORDS AVAILABLE = 4991874
NUMBER OF WORDS USED = 3737507
ENERGY MATRIX BUFFER SIZE = 7500
WARNING!!! YOU CAN SIGNIFICANTLY IMPROVE THE SPEED OF CI MATRIX DIAGONALIZATION
BY ADDING MORE MEMORY ( 4692763 ADDITIONAL WORDS REQUIRED)!
THE 31 LOWEST DIAGONAL ELEMENTS
OF THE HAMILTONIAN ARE
-161.8586770 (CSF 6) -161.7792285 (CSF350238) -161.7792285 (CSF360904)
-161.7792285 (CSF339732) -161.7395987 (CSF329386) -161.7223230 (CSF319200)
-161.7223230 (CSF309174) -161.7223230 (CSF299308) -161.7018655 (CSF280056)
-161.7018655 (CSF261444) -161.7018655 (CSF252378) -161.7018655 (CSF270670)
-161.7018655 (CSF243472) -161.6733491 (CSF289602) -161.6095447 (CSF217714)
-161.6095447 (CSF226140) -161.6095447 (CSF234726) -161.5380233 (CSF209448)
-161.5341143 (CSF193396) -161.5341143 (CSF201342) -161.5341143 (CSF170518)
-161.5341143 (CSF185610) -161.5341143 (CSF177984) -161.4739927 (CSF135588)
-161.4739926 (CSF163212) -161.4739926 (CSF149080) -161.4739926 (CSF156066)
-161.4739926 (CSF129082) -161.4739926 (CSF122736) -161.4739926 (CSF142254)
-161.2854641 (CSF104658)
ITER. NO.JUST IMPROVED ENERGY AND STATE
0 4(MAX.TOL.STATE) -161.858677004 1 -161.779228512 2 -161.779228512 3
-161.779228512 4
1 4 0.07835995 1 -161.939237736 1 -161.781348178 2 -161.781348176 3
-161.781348175 4
2 4 0.31076883 2 -161.969507808 1 -161.789303425 2 -161.789303396 3
-161.789303371 4
3 4 0.04669368 4 -161.970214372 1 -161.790080308 2 -161.790080306 3
-161.790080300 4
4 4 0.00475880 4 -161.970243626 1 -161.790116278 2 -161.790116278 3
-161.790116277 4
5 4 0.00055719 2 -161.970244426 1 -161.790117155 2 -161.790117154 3
-161.790117154 4
6 4 0.00009490 2 -161.970244444 1 -161.790117179 2 -161.790117179 3
-161.790117178 4
7 4 0.00002247 2 -161.970244444 1 -161.790117180 2 -161.790117180 3
-161.790117179 4
8 4 0.00000663 4 -161.970244444 1 -161.790117181 2 -161.790117180 3
-161.790117179 4
STATE # 1 ENERGY = -161.970244444
Energie des Grundzustands
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
6 0.992189
22222100000000000000000000000000000000000000000000000000000000000000000000
STATE # 2 ENERGY = -161.790117181
erster angeregter Zustand
CSF COEF
OCCUPANCY (IGNORING CORE)
--- ----
--------- --------- -----
299308 0.239458
22222000000010000000000000000000000000000000000000000000000000000000000000
319200 0.226588
22222000001000000000000000000000000000000000000000000000000000000000000000
339732 0.389827
22222000100000000000000000000000000000000000000000000000000000000000000000
350238 0.728368
22222001000000000000000000000000000000000000000000000000000000000000000000
360904 -0.451479
22222010000000000000000000000000000000000000000000000000000000000000000000
STATE # 3 ENERGY = -161.790117180
CSF COEF OCCUPANCY (IGNORING CORE)
--- ---- --------- --------- -----
299308 0.214900
22222000000010000000000000000000000000000000000000000000000000000000000000
309174 -0.097471
22222000000100000000000000000000000000000000000000000000000000000000000000
319200 -0.230340
22222000001000000000000000000000000000000000000000000000000000000000000000
339732 -0.560421
22222000100000000000000000000000000000000000000000000000000000000000000000
350238 0.591916
22222001000000000000000000000000000000000000000000000000000000000000000000
360904 0.471043
22222010000000000000000000000000000000000000000000000000000000000000000000
---------------------
STORE CSF INFORMATION
--------------------
READING THE DRT FILE
TITLE=CIDRT1 9:20:26 LT 4-DEC-2002
NUMBER OF CONFIGURATIONS = 371694
READING THE CI VECTOR FILE
RUN TITLE=Na-Atom
DRT TITLE=CIDRT1 9:20:26 LT 4-DEC-2002
4 STATES WERE COMPUTED, NWKS= 371694
STORING CSF AND CI COEF. INFORMATION FOR 2 STATES ON FILE 17.
ENERGIES ARE ...
-161.9702444 -161.7901172
...... DONE STORING CSF INFORMATION ......
CPU TIME: STEP = 0.82 , TOTAL = 8507.0 SECONDS ( 141.8 MIN)
WALL CLOCK TIME: STEP = 0.82 , TOTAL = 8507.0 SECONDS ( 141.8 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
------------------
TRANSITION MOMENTS
------------------
2095582 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= 2 2 : NUMBER OF CSF-S=**********
STATE ENERGIES -161.9702444442
-161.7901171805
TRANSITION ENERGY= 1.1852E+15 [1/SEC] = 39532.46 [1/CM] = 4.90 [EV]
= 253 nm, das ist ein ganz schlechtes
Ergebnis. Die Option IEXCIT=2 bewirkt nicht nur eine viel längere Rechenzeit,
sondern scheint eine ganz schlechte Wahl zu sein.
X Y Z NORM
CENTER OF MASS = 0.000000 0.000000 0.000000 BOHR
TRANSITION DIPOLE = -0.294492 -2.534088 0.006739 2.551151 E*BOHR
TRANSITION DIPOLE = -0.748530 -6.441058 0.017128 6.484429 DEBYE
OSCILLATOR STRENGTH = 0.781557
EINSTEIN COEFFICIENTS: A= 8.1470E+08 1/SEC; B= 2.6412E+09 SEC/G
CPU TIME: STEP = 16.91 , TOTAL = 8524.5 SECONDS ( 142.1 MIN)
WALL CLOCK TIME: STEP = 16.91 , TOTAL = 8524.5 SECONDS ( 142.1 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
---- VELOCITY FORM ----
CI STATE NUMBER= 1 2 : STATE MULTIPLICITY= 2 2 : NUMBER OF CSF-S=**********
STATE ENERGIES -161.9702444442 -161.7901171805
TRANSITION ENERGY= 1.1852E+15 [1/SEC] = 39532.46 [1/CM] = 4.90 [EV]
X Y Z NORM
DIPOLE VELOCITY <D/DQ> = -0.021449 -0.184566 0.000491 0.185809 E/BOHR
OSCILLATOR STRENGTH IS 0.127780
CPU TIME: STEP = 11.70 , TOTAL = 8536.2 SECONDS ( 142.3 MIN)
WALL CLOCK TIME: STEP = 11.70 , TOTAL = 8536.2 SECONDS ( 142.3 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
...... DONE WITH TRANSITION MOMENTS ......
CPU TIME: STEP = 0.44 , TOTAL = 8536.6 SECONDS ( 142.3 MIN)
WALL CLOCK TIME: STEP = 0.44 , TOTAL = 8536.6 SECONDS ( 142.3 MIN)
CPU UTILIZATION: STEP = 100.00%, TOTAL = 100.00%
4186595 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY 11:42:30 LT 4-DEC-2002
Zusammenfassung verschiedener Berechnungen
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