Na-Atom, Spektrum, gelbe D-Linie

Input

!
! 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

Output, IEXCIT=1

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
 

IEXCIT=2

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

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