Note that to ensure correct
M-resolved cross sections for a transition from J to J', it is necessary
that MAXK in the parameter list in the previously invoked
TENXSC command be .GE. (J+J')
The input file used here is tests/Boh2_bound.inp in the Hibridon directory tree
The potential subroutine is src/pot/pot_boh2.f
For more information on tensor and m-state resolved cross sections see B. Follmeg, P. Rosmus, and H.-J. Werner, J. Chem. Phys. 93, 4687 (1990).
Initiate execution of your code
% hib_vfit_151
ibm4> hib_boh2_151
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.1 04/29/97 12:24:10 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD, S. GREGURICK
--------------------------------------------------------------------------
Hibridon> inp=boh2_bound.inp
Hibridon> show
*** Parameters (bound-state):
JTOT1 = 0 JTOT2 = 0 JTOTD = 20 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 2
R1 = 4.000 R2 = 10.00 C = .5000 SPAC = .5000
DELR = 1.000 HSIMP = .1000 EIGMIN = 1.0000E-08 TOLAI = .1000
XMU = 1.704
NOUT: 5; JOUT: 0 1 0 1 2
INDOUT: 0 200 1 201 201
*** HOMO+2P system parameters:
NTERM = 1 IOP = 1 JMAX = 1
BROT = 59.33 ASO = 10.17
LAMMIN: 1
LAMMAX: 9
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= T FLAGHF= T
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= F NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= F PRPART= F PRSMAT= F PRT2 = F
PRXSEC= F READPT= F RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= F WRXSEC= F BOUNDC= T
** Maximum Channels: 151; Anisotropic Terms: 80
** Energies: 208.500000
** Label: B-H2 PES's of ALEXANDER
** Pot name: ALEXANDER B(2P)H2(J=0,1) DUBERNET-HUTSON
** Input File: Boh2_bound.inp
** Output file: Outpt
** Jobname: Job
Hibridon> run
** CD 1C MOL + 2P ATOM ** RMU= 1.7037 E= 208.50 JTOT= 0 P= .
5
N JA(IS) JMOL J12(J) CENT EINT(CM-1)
1 .5 1 .5 1 -10.170
2 .5 1 1.5 4 -10.170
3 1.5 1 .5 1 5.085
4 1.5 1 1.5 4 5.085
5 1.5 1 2.5 9 5.085
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 35
** BOUND STATE CALCULATION: R1 = 4.00; R2 =10.00
DEL-START = .500, DEL-EXACT = .500000, NO. GAUSSIANS = 13
C = .50, ALPH =1.0000
** MINIMUM EIGENVALUE OF S MATRIX = 2.7416E-06
** SIMPSON'S INTEGRATION OF POTENTIAL
DEL-R =1.00, H-START = .100, N-POINTS = 81, H-EXACT = .100000
** ALL EIGENVALUES SAVED IN FILE Job.evl
LABEL:B-H2 PES's of ALEXANDER
** NEGATIVE EIGENVALUES ARE (CM-1):
-47.765
-36.626
-30.742
-7.210
-3.415
*** CPU TIME FOR BOUND = 00:00:00.32
Hibridon>
--------------------------------------------------------------------------
HIBRIDON SCATTERING CODE V 4.1 04/18/97 20:33:41 EDT
AUTHORS: M. ALEXANDER, D. MANOLOPOULOS, H.-J. WERNER, B. FOLLMEG
CONTRIBUTORS: D. LEMOINE, P. VOHRALIK, G. COREY, R. JOHNSON, T. ORLIKOWSKI
A. BERNING, A. DEGLI-ESPOSTI, C. RIST, P. DAGDIGIAN, B. POUILLY
G. VAN DER SANDEN, M. YANG, F. DE WEERD
--------------------------------------------------------------------------
Hibridon> inp=n2phetest.inp
POTENTIAL LOADED FROM FILE FOLLMEG.BIN
Here follows the usual output from data input into the pot_vfit potential
subroutine
LABEL: mha's 16-apr-1997 fit to follmeg's points
Molecule is homonuclear
NUMBER OF TERMS (NTRM) READ IN: 1
NTRM LMMIN LMMAX MLD NVBLOCKS
1 2 4 0 1
Hibridon> show
*** Parameters:
JTOT1 = 0 JTOT2 = 30 JTOTD = 1 JLPAR = 0
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 80 IPRINT = -1
FSTFAC = 5.000 RINCR = 1.000 RCUT = 50.00 RENDAI = 75.00
RENDLD = 6.000 RSTART = 3.500 SPAC = .1000 TOLAI = 1.250
XMU = 3.502
NOUT: 6; JOUT: 0 2 4 6 8 10
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 10
BROT = 1.941 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 4
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
FLAGSU= F IHOMO = T IPOS = F LOGDFL= T NOPRIN= T NUCROS= F
PHOTOF= F PRAIRY= F PRLOGD= F PRPART= F PRSMAT= F PRT2 = F
PRXSEC= F READPT= T RSFLAG= F T2TEST= F TWOMOL= F WAVEFL= F
WRPART= F WRSMAT= T WRXSEC= T BOUNDC= F
** Maximum Channels: 151; Anisotropic Terms: 80
** Energies: 150.000000
** Label: Test of N2+_He using Follmeg-Rosmus PES
** Pot name: WERNER-FOLLMEG VFIT
** Input File: N2phetest.inp
** Output file: Outpt
** Jobname: Job
lower the maximum rotational quantum number and the maximum
partial wave so that this test calculation will execute quickly
Hibridon> jmax=8
Hibridon> jtot2=20
run the calculation to generate the required S matrices
Hibridon> run
** J = 0 JLPAR = 1 FINISHED; CPU: 00:00:00.02 WALL: 00:00:00.16 DATE:
18-Apr-97 20:58:49
** J = 1 JLPAR = 1 FINISHED; CPU: 00:00:00.07 WALL: 00:00:00.34 DATE:
18-Apr-97 20:58:49
** J = 2 JLPAR = 1 FINISHED; CPU: 00:00:00.13 WALL: 00:00:00.53 DATE:
18-Apr-97 20:58:49
** J = 3 JLPAR = 1 FINISHED; CPU: 00:00:00.19 WALL: 00:00:00.74 DATE:
18-Apr-97 20:58:49
** J = 4 JLPAR = 1 FINISHED; CPU: 00:00:00.30 WALL: 00:00:00.98 DATE:
18-Apr-97 20:58:50
** J = 5 JLPAR = 1 FINISHED; CPU: 00:00:00.43 WALL: 00:00:01.24 DATE:
18-Apr-97 20:58:50
** J = 6 JLPAR = 1 FINISHED; CPU: 00:00:00.57 WALL: 00:00:01.53 DATE:
18-Apr-97 20:58:50
** J = 7 JLPAR = 1 FINISHED; CPU: 00:00:00.75 WALL: 00:00:01.83 DATE:
18-Apr-97 20:58:50
** J = 8 JLPAR = 1 FINISHED; CPU: 00:00:00.89 WALL: 00:00:02.11 DATE:
18-Apr-97 20:58:50
** J = 9 JLPAR = 1 FINISHED; CPU: 00:00:01.07 WALL: 00:00:02.42 DATE:
18-Apr-97 20:58:51
** J = 10 JLPAR = 1 FINISHED; CPU: 00:00:01.23 WALL: 00:00:02.72 DATE:
18-Apr-97 20:58:51
** J = 11 JLPAR = 1 FINISHED; CPU: 00:00:01.41 WALL: 00:00:03.03 DATE:
18-Apr-97 20:58:51
** J = 12 JLPAR = 1 FINISHED; CPU: 00:00:01.58 WALL: 00:00:03.34 DATE:
18-Apr-97 20:58:52
** J = 13 JLPAR = 1 FINISHED; CPU: 00:00:01.75 WALL: 00:00:03.64 DATE:
18-Apr-97 20:58:52
** J = 14 JLPAR = 1 FINISHED; CPU: 00:00:01.91 WALL: 00:00:03.94 DATE:
18-Apr-97 20:58:52
** J = 15 JLPAR = 1 FINISHED; CPU: 00:00:02.07 WALL: 00:00:04.25 DATE:
18-Apr-97 20:58:53
** J = 16 JLPAR = 1 FINISHED; CPU: 00:00:02.23 WALL: 00:00:04.56 DATE:
18-Apr-97 20:58:53
** J = 17 JLPAR = 1 FINISHED; CPU: 00:00:02.41 WALL: 00:00:04.87 DATE:
18-Apr-97 20:58:53
** J = 18 JLPAR = 1 FINISHED; CPU: 00:00:02.59 WALL: 00:00:05.17 DATE:
18-Apr-97 20:58:54
** J = 19 JLPAR = 1 FINISHED; CPU: 00:00:02.76 WALL: 00:00:05.47 DATE:
18-Apr-97 20:58:54
** J = 20 JLPAR = 1 FINISHED; CPU: 00:00:02.95 WALL: 00:00:05.80 DATE:
18-Apr-97 20:58:54
** NCH = 0, MOVE ON TO NEXT PARTIAL WAVE
** J = 1 JLPAR =-1 FINISHED; CPU: 00:00:02.97 WALL: 00:00:05.95 DATE:
18-Apr-97 20:58:55
** J = 2 JLPAR =-1 FINISHED; CPU: 00:00:02.99 WALL: 00:00:06.12 DATE:
18-Apr-97 20:58:55
** J = 3 JLPAR =-1 FINISHED; CPU: 00:00:03.03 WALL: 00:00:06.30 DATE:
18-Apr-97 20:58:55
** J = 4 JLPAR =-1 FINISHED; CPU: 00:00:03.10 WALL: 00:00:06.49 DATE:
18-Apr-97 20:58:55
** J = 5 JLPAR =-1 FINISHED; CPU: 00:00:03.18 WALL: 00:00:06.70 DATE:
18-Apr-97 20:58:55
** J = 6 JLPAR =-1 FINISHED; CPU: 00:00:03.28 WALL: 00:00:06.93 DATE:
18-Apr-97 20:58:55
** J = 7 JLPAR =-1 FINISHED; CPU: 00:00:03.39 WALL: 00:00:07.18 DATE:
18-Apr-97 20:58:55
** J = 8 JLPAR =-1 FINISHED; CPU: 00:00:03.49 WALL: 00:00:07.42 DATE:
18-Apr-97 20:58:56
** J = 9 JLPAR =-1 FINISHED; CPU: 00:00:03.60 WALL: 00:00:07.66 DATE:
18-Apr-97 20:58:56
** J = 10 JLPAR =-1 FINISHED; CPU: 00:00:03.72 WALL: 00:00:07.90 DATE:
18-Apr-97 20:58:56
** J = 11 JLPAR =-1 FINISHED; CPU: 00:00:03.84 WALL: 00:00:08.15 DATE:
18-Apr-97 20:58:56
** J = 12 JLPAR =-1 FINISHED; CPU: 00:00:03.95 WALL: 00:00:08.40 DATE:
18-Apr-97 20:58:57
** J = 13 JLPAR =-1 FINISHED; CPU: 00:00:04.05 WALL: 00:00:08.64 DATE:
18-Apr-97 20:58:57
** J = 14 JLPAR =-1 FINISHED; CPU: 00:00:04.17 WALL: 00:00:08.88 DATE:
18-Apr-97 20:58:57
** J = 15 JLPAR =-1 FINISHED; CPU: 00:00:04.26 WALL: 00:00:09.12 DATE:
18-Apr-97 20:58:57
** J = 16 JLPAR =-1 FINISHED; CPU: 00:00:04.38 WALL: 00:00:09.37 DATE:
18-Apr-97 20:58:58
** J = 17 JLPAR =-1 FINISHED; CPU: 00:00:04.50 WALL: 00:00:09.62 DATE:
18-Apr-97 20:58:58
** J = 18 JLPAR =-1 FINISHED; CPU: 00:00:04.59 WALL: 00:00:09.87 DATE:
18-Apr-97 20:58:58
** J = 19 JLPAR =-1 FINISHED; CPU: 00:00:04.71 WALL: 00:00:10.11 DATE:
18-Apr-97 20:58:58
** J = 20 JLPAR =-1 FINISHED; CPU: 00:00:04.81 WALL: 00:00:10.37 DATE:
18-Apr-97 20:58:58
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 12
TIMING: ELAPSED 00:00:10.37 / CPU 00:00:04.81
CURRENT DATE: 18-Apr-97 20:58:58
===============================================================================
invoke the command to calculate tensor
opacities using the previously determined S-matrix elements
Hibridon> tenxsc,,,2,12,0,0,20,0,6
CLOSE COUPLED TENSOR OPACITIES
S-MATRICES READ FROM FILE Job1.smt
WRITTEN: 18-Apr-97 20:58:49
LABEL: Test of N2+_He using Follmeg-Rosmus PES
POT NAME: WERNER-FOLLMEG VFIT
DATE: 19-Apr-97 11:33:01
ENERGY: 150.000 cm(-1) MASS: 3.502
SUMMING PARTIAL WAVES FROM JTOT= 0 TO JTOT= 20
MAX(KI,KF) = 12; 0 .LE. LAMDA .LE. 2; MAXIMUM NUMBER OF BUFFERS = 88
ROWS ARE INITIAL STATES; COLUMNS ARE FINAL STATES
LEVEL LIST FOR TENSOR OPACITIES (OPEN CHANNELS)
N J INDEX EINT(cm-1)
1 0 0 .000
2 2 0 11.647
3 4 0 38.824
4 6 0 81.530
TENSOR RANK K = 0
1 2 3 4
1 5.7615E+01 7.4164E+00 1.1063E+00 2.4119E-01
2 8.0408E+00 6.0893E+01 7.6510E+00 1.5537E+00
3 1.4927E+00 9.5213E+00 6.2248E+01 1.1240E+01
4 5.2840E-01 3.1396E+00 1.8250E+01 1.9528E+02
TENSOR RANK K = 1
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 1.9277E+01 2.6477E+00 5.6589E-01
3 0.0000E+00 3.2949E+00 2.2907E+01 4.5872E+00
4 0.0000E+00 1.1435E+00 7.4483E+00 7.0434E+01
TENSOR RANK K = 2
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 3.0747E+01 2.9072E+00 5.3152E-01
3 0.0000E+00 3.6178E+00 3.1337E+01 5.6917E+00
4 0.0000E+00 1.0740E+00 9.2418E+00 1.0313E+02
TENSOR RANK K = 3
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 2.0631E+01 1.4603E+00 2.5402E-01
3 0.0000E+00 1.8173E+00 2.4068E+01 3.7452E+00
4 0.0000E+00 5.1329E-01 6.0812E+00 7.7594E+01
TENSOR RANK K = 4
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 1.8525E+01 1.0124E+00 1.5851E-01
3 0.0000E+00 1.2598E+00 2.6156E+01 3.7356E+00
4 0.0000E+00 3.2028E-01 6.0656E+00 8.8424E+01
TENSOR RANK K = 5
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 2.1747E+01 2.5380E+00
4 0.0000E+00 0.0000E+00 4.1211E+00 7.3450E+01
TENSOR RANK K = 6
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 1.8666E+01 2.0980E+00
4 0.0000E+00 0.0000E+00 3.4065E+00 7.8607E+01
TENSOR RANK K = 7
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 1.6232E+01 1.0190E+00
4 0.0000E+00 0.0000E+00 1.6545E+00 6.8420E+01
TENSOR RANK K = 8
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 1.5733E+01 6.1201E-01
4 0.0000E+00 0.0000E+00 9.9375E-01 6.1200E+01
TENSOR RANK K = 9
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4 0.0000E+00 0.0000E+00 0.0000E+00 5.5055E+01
TENSOR RANK K = 10
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4 0.0000E+00 0.0000E+00 0.0000E+00 5.1086E+01
TENSOR RANK K = 11
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4 0.0000E+00 0.0000E+00 0.0000E+00 4.7580E+01
TENSOR RANK K = 12
1 2 3 4
1 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
2 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
3 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
4 0.0000E+00 0.0000E+00 0.0000E+00 4.7401E+01
** N = 0 COMPLETED, TIMING ELAPSED: 00:00:00.69 CPU: 00:00:00.26
LAMBDA = 2; TENSOR RANK KI = 2 KF = 0
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
-5.0239D-01 8.4905D-01 -7.0825D-02 -4.2578D-02
-1.3569D-01 -3.0421D-01 3.2569D-02 -6.5202D-02
-3.3754D-02 -1.8178D-01 -1.9807D-01 -3.3377D+00
LAMBDA = 2; TENSOR RANK KI = 1 KF = 1
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 -3.0967D+00 -4.4413D-01 -8.4407D-02
0.0000D+00 -4.8892D-01 -2.8121D+00 -5.6800D-01
0.0000D+00 -1.2682D-01 -6.9280D-01 -8.4882D+00
LAMBDA = 2; TENSOR RANK KI = 3 KF = 1
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 2.4463D-01 -5.3970D-04 -9.0516D-03
0.0000D+00 -1.8371D-01 2.1016D-01 -2.2562D-02
0.0000D+00 -1.0601D-01 -2.6486D-01 -1.6847D-01
LAMBDA = 2; TENSOR RANK KI = 0 KF = 2
0.0000D+00 -4.4706D-01 -1.1929D-01 -2.7182D-02
0.0000D+00 -3.3963D-01 -2.4957D-01 -1.3336D-01
0.0000D+00 -1.9082D-01 -1.7290D+00 -3.6118D-01
0.0000D+00 -1.3943D-01 -6.8548D-01 -7.2737D+00
LAMBDA = 2; TENSOR RANK KI = 2 KF = 2
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 1.2200D+00 7.3636D-02 -7.2808D-03
0.0000D+00 5.1055D-02 7.6011D-01 1.2909D-01
0.0000D+00 -1.9080D-02 1.1716D-01 1.9806D+00
LAMBDA = 2; TENSOR RANK KI = 4 KF = 2
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 1.4744D-01 -1.8512D-02 -5.7597D-03
0.0000D+00 -1.0317D-01 -2.5833D-01 -4.1462D-02
0.0000D+00 -5.4960D-02 -6.4032D-02 -2.0198D+00
LAMBDA = 2; TENSOR RANK KI = 1 KF = 3
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 1.0461D-01 -1.8470D-01 -6.9772D-02
0.0000D+00 -4.8252D-02 5.5818D-02 -3.0436D-01
0.0000D+00 -3.9189D-02 -1.4779D-01 -5.9709D-01
LAMBDA = 2; TENSOR RANK KI = 3 KF = 3
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 -9.3089D-01 -6.7535D-02 -1.9304D-02
0.0000D+00 -9.3516D-02 -7.5760D-01 -1.1270D-01
0.0000D+00 -2.1221D-02 -1.0328D-01 -3.2534D+00
LAMBDA = 2; TENSOR RANK KI = 5 KF = 3
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 -1.6474D-01 1.5455D-02 -5.4248D-03
0.0000D+00 -5.7012D-02 -2.4616D-01 -7.5026D-01
LAMBDA = 2; TENSOR RANK KI = 2 KF = 4
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 -4.7291D-02 -1.3930D-01 -7.0662D-02
0.0000D+00 -2.6426D-02 -3.9101D-01 -1.9199D-01
0.0000D+00 -1.9704D-02 -1.1101D-01 -2.1451D+00
LAMBDA = 2; TENSOR RANK KI = 4 KF = 4
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 7.5323D-02 -3.4700D-03 -7.7584D-03
0.0000D+00 -5.1147D-02 1.1490D-01 4.3525D-02
0.0000D+00 -2.1627D-02 -1.0532D-03 -2.2328D-01
LAMBDA = 2; TENSOR RANK KI = 6 KF = 4
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00
0.0000D+00 -6.6821D-02 -1.1014D-01 -4.5589D-02
0.0000D+00 -2.2953D-02 -4.5505D-02 -1.4507D+00
to save space, i have deleted some of the
tensor cross sections from this sample output here
LAMBDA = 2; TENSOR RANK KI = 11 KF = 11 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 -8.8553D-01 LAMBDA = 2; TENSOR RANK KI = 10 KF = 12 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 -3.7854D-01 LAMBDA = 2; TENSOR RANK KI = 12 KF = 12 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 0.0000D+00 -3.5849D-01 ** TENXSC FINAL TIMING, ELAPSED: 00:00:15.22 CPU: 00:00:14.01 ** Hibridon> mrcrs CLOSE COUPLED M-RESOLVED CROSS SECTIONS K K'-MATRICES READ FROM FILE Job1.tcb WRITTEN: 19-Apr-97 11:33:01 LABEL: Test of N2+_He using Follmeg-Rosmus PES MAX(K, K') IN PREVIOUS CALCULATION = 12
Note that to ensure correct
M-resolved cross sections for a transition from J to J', it is necessary
that MAXK in the parameter list in the previously invoked
TENXSC command be .GE. (J+J')
WARNING: M-DEPENDENCE CORRECT ONLY FOR J+J' .LE. 12
ROWS ARE INITIAL STATES, COLUMNS ARE FINAL STATES
LAST COLUMN IS SUM OF THE ROW
TRANSITION J1 = 0 -> J2 = 0, LAM = 0 , TOTAL CROSS SECTION = 5.761E+01
0
0 5.761E+01 5.761E+01
TRANSITION J1 = 0 -> J2 = 0, LAM = 2 , TOTAL CROSS SECTION = 0.000E+00
0
0 0.000E+00 0.000E+00
TRANSITION J1 = 0 -> J2 = 2, LAM = 0 , TOTAL CROSS SECTION = 1.658E+01
-2 -1 0 1 2
0 3.317E+00 3.317E+00 3.317E+00 3.317E+00 3.317E+00 1.658E+01
TRANSITION J1 = 0 -> J2 = 2, LAM = 2 , TOTAL CROSS SECTION = 1.110E-16
-2 -1 0 1 2
0 -2.390E-01 1.195E-01 2.390E-01 1.195E-01 -2.390E-01 1.110E-16
TRANSITION J1 = 0 -> J2 = 4, LAM = 0 , TOTAL CROSS SECTION = 3.319E+00
-4 -3 -2 -1 0 1 2 3 4
0 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.688E-01 3.319E+00
TRANSITION J1 = 0 -> J2 = 4, LAM = 2 , TOTAL CROSS SECTION = -1.388E-17
-4 -3 -2 -1 0 1 2 3 4
0 -6.344E-02 -1.586E-02 1.813E-02 3.852E-02 4.532E-02 3.852E-02 1.813E-02 -1.586E-02 -6.344E-02 -1.388E-17
TRANSITION J1 = 0 -> J2 = 6, LAM = 0 , TOTAL CROSS SECTION = 8.696E-01
-6 -5 -4 -3 -2 -1 0 1 2
0 6.690E-02 6.690E-02 6.690E-02 6.690E-02 6.690E-02 6.690E-02 6.690E-02 6.690E-02 6.690E-02
3 4 5 6
0 6.690E-02 6.690E-02 6.690E-02 6.690E-02 8.696E-01
TRANSITION J1 = 0 -> J2 = 6, LAM = 2 , TOTAL CROSS SECTION = 8.674E-18
-6 -5 -4 -3 -2 -1 0 1 2
0 -1.336E-02 -6.682E-03 -1.215E-03 3.037E-03 6.075E-03 7.897E-03 8.505E-03 7.897E-03 6.075E-03
3 4 5 6
0 3.037E-03 -1.215E-03 -6.682E-03 -1.336E-02 8.674E-18
TRANSITION J1 = 2 -> J2 = 0, LAM = 0 , TOTAL CROSS SECTION = 3.596E+00
0
-2 3.596E+00 3.596E+00
-1 3.596E+00 3.596E+00
0 3.596E+00 3.596E+00
1 3.596E+00 3.596E+00
2 3.596E+00 3.596E+00
TRANSITION J1 = 2 -> J2 = 0, LAM = 2 , TOTAL CROSS SECTION = 2.220E-17
0
-2 -2.685E-01 -2.685E-01
-1 1.343E-01 1.343E-01
0 2.685E-01 2.685E-01
1 1.343E-01 1.343E-01
2 -2.685E-01 -2.685E-01
TRANSITION J1 = 2 -> J2 = 2, LAM = 0 , TOTAL CROSS SECTION = 6.089E+01
-2 -1 0 1 2
-2 3.100E+01 6.457E+00 4.982E+00 6.998E+00 1.145E+01 6.089E+01
-1 6.457E+00 2.879E+01 1.022E+01 8.429E+00 6.998E+00 6.089E+01
0 4.982E+00 1.022E+01 3.049E+01 1.022E+01 4.982E+00 6.089E+01
1 6.998E+00 8.429E+00 1.022E+01 2.879E+01 6.457E+00 6.089E+01
2 1.145E+01 6.998E+00 4.982E+00 6.457E+00 3.100E+01 6.089E+01
TRANSITION J1 = 2 -> J2 = 2, LAM = 2 , TOTAL CROSS SECTION = 3.847E-17
-2 -1 0 1 2
-2 -7.841E-01 -3.782E-01 -8.550E-02 5.229E-01 1.740E+00 1.015E+00
-1 -9.180E-01 -6.956E-01 1.749E-01 8.081E-01 1.231E-01 -5.074E-01
0 -5.667E-01 -5.426E-02 2.271E-01 -5.426E-02 -5.667E-01 -1.015E+00
1 1.231E-01 8.081E-01 1.749E-01 -6.956E-01 -9.180E-01 -5.074E-01
2 1.740E+00 5.229E-01 -8.550E-02 -3.782E-01 -7.841E-01 1.015E+00
TRANSITION J1 = 2 -> J2 = 4, LAM = 0 , TOTAL CROSS SECTION = 1.026E+01
-4 -3 -2 -1 0 1 2 3 4
-2 3.075E+00 1.836E+00 1.116E+00 7.472E-01 5.989E-01 5.790E-01 6.331E-01 7.445E-01 9.346E-01 1.026E+01
-1 5.973E-01 1.794E+00 1.975E+00 1.666E+00 1.241E+00 9.218E-01 7.798E-01 7.347E-01 5.545E-01 1.026E+01
0 5.413E-01 5.932E-01 1.198E+00 1.788E+00 2.023E+00 1.788E+00 1.198E+00 5.932E-01 5.413E-01 1.026E+01
1 5.545E-01 7.347E-01 7.798E-01 9.218E-01 1.241E+00 1.666E+00 1.975E+00 1.794E+00 5.973E-01 1.026E+01
2 9.346E-01 7.445E-01 6.331E-01 5.790E-01 5.989E-01 7.472E-01 1.116E+00 1.836E+00 3.075E+00 1.026E+01
TRANSITION J1 = 2 -> J2 = 4, LAM = 2 , TOTAL CROSS SECTION = -3.296E-17
-4 -3 -2 -1 0 1 2 3 4
-2 -2.900E-01 -4.278E-02 -1.066E-02 -1.570E-02 -9.368E-03 7.917E-03 3.368E-02 7.667E-02 1.366E-01 -1.136E-01
-1 -1.085E-01 -1.331E-01 2.141E-02 7.117E-02 4.812E-02 3.819E-02 5.405E-02 4.203E-02 2.339E-02 5.679E-02
0 -5.831E-02 -1.706E-02 -1.369E-02 7.860E-02 1.345E-01 7.860E-02 -1.369E-02 -1.706E-02 -5.831E-02 1.136E-01
1 2.339E-02 4.203E-02 5.405E-02 3.819E-02 4.812E-02 7.117E-02 2.141E-02 -1.331E-01 -1.085E-01 5.679E-02
2 1.366E-01 7.667E-02 3.368E-02 7.917E-03 -9.368E-03 -1.570E-02 -1.066E-02 -4.278E-02 -2.900E-01 -1.136E-01
TRANSITION J1 = 2 -> J2 = 6, LAM = 0 , TOTAL CROSS SECTION = 2.505E+00
-6 -5 -4 -3 -2 -1 0 1 2
-2 5.357E-01 3.904E-01 2.844E-01 2.098E-01 1.596E-01 1.279E-01 1.099E-01 1.017E-01 1.005E-01
-1 9.981E-02 2.433E-01 3.076E-01 3.178E-01 2.948E-01 2.555E-01 2.128E-01 1.753E-01 1.477E-01
0 9.616E-02 9.412E-02 1.382E-01 2.009E-01 2.610E-01 3.031E-01 3.182E-01 3.031E-01 2.610E-01
1 8.842E-02 1.106E-01 1.209E-01 1.307E-01 1.477E-01 1.753E-01 2.128E-01 2.555E-01 2.948E-01
2 1.435E-01 1.251E-01 1.125E-01 1.043E-01 1.005E-01 1.017E-01 1.099E-01 1.279E-01 1.596E-01
3 4 5 6
-2 1.043E-01 1.125E-01 1.251E-01 1.435E-01 2.505E+00
-1 1.307E-01 1.209E-01 1.106E-01 8.842E-02 2.505E+00
0 2.009E-01 1.382E-01 9.412E-02 9.616E-02 2.505E+00
1 3.178E-01 3.076E-01 2.433E-01 9.981E-02 2.505E+00
2 2.098E-01 2.844E-01 3.904E-01 5.357E-01 2.505E+00
TRANSITION J1 = 2 -> J2 = 6, LAM = 2 , TOTAL CROSS SECTION = 2.240E-17
-6 -5 -4 -3 -2 -1 0 1 2
-2 -1.047E-01 -2.644E-02 3.549E-03 1.022E-02 8.097E-03 4.553E-03 2.475E-03 2.307E-03 3.452E-03
-1 -1.976E-02 -4.044E-02 -1.603E-02 1.163E-02 2.678E-02 2.867E-02 2.301E-02 1.604E-02 1.107E-02
0 -1.471E-02 -7.041E-03 -9.599E-03 -1.101E-03 1.725E-02 3.507E-02 4.234E-02 3.507E-02 1.725E-02
1 -5.727E-03 -4.379E-03 2.649E-03 7.524E-03 1.107E-02 1.604E-02 2.301E-02 2.867E-02 2.678E-02
2 -1.668E-03 4.992E-03 6.103E-03 5.049E-03 3.452E-03 2.307E-03 2.475E-03 4.553E-03 8.097E-03
3 4 5 6
-2 5.049E-03 6.103E-03 4.992E-03 -1.668E-03 -8.206E-02
-1 7.524E-03 2.649E-03 -4.379E-03 -5.727E-03 4.103E-02
0 -1.101E-03 -9.599E-03 -7.041E-03 -1.471E-02 8.206E-02
1 1.163E-02 -1.603E-02 -4.044E-02 -1.976E-02 4.103E-02
2 1.022E-02 3.549E-03 -2.644E-02 -1.047E-01 -8.206E-02
TRANSITION J1 = 4 -> J2 = 0, LAM = 0 , TOTAL CROSS SECTION = 4.976E-01
0
-4 4.976E-01 4.976E-01
-3 4.976E-01 4.976E-01
-2 4.976E-01 4.976E-01
-1 4.976E-01 4.976E-01
0 4.976E-01 4.976E-01
1 4.976E-01 4.976E-01
2 4.976E-01 4.976E-01
3 4.976E-01 4.976E-01
4 4.976E-01 4.976E-01
TRANSITION J1 = 4 -> J2 = 0, LAM = 2 , TOTAL CROSS SECTION = -6.168E-18
0
-4 -7.216E-02 -7.216E-02
-3 -1.804E-02 -1.804E-02
-2 2.062E-02 2.062E-02
-1 4.381E-02 4.381E-02
0 5.154E-02 5.154E-02
1 4.381E-02 4.381E-02
2 2.062E-02 2.062E-02
3 -1.804E-02 -1.804E-02
4 -7.216E-02 -7.216E-02
TRANSITION J1 = 4 -> J2 = 2, LAM = 0 , TOTAL CROSS SECTION = 7.097E+00
-2 -1 0 1 2
-4 3.827E+00 7.433E-01 6.736E-01 6.900E-01 1.163E+00 7.097E+00
-3 2.285E+00 2.233E+00 7.382E-01 9.142E-01 9.265E-01 7.097E+00
-2 1.389E+00 2.458E+00 1.491E+00 9.704E-01 7.879E-01 7.097E+00
-1 9.299E-01 2.074E+00 2.225E+00 1.147E+00 7.206E-01 7.097E+00
0 7.453E-01 1.544E+00 2.517E+00 1.544E+00 7.453E-01 7.097E+00
1 7.206E-01 1.147E+00 2.225E+00 2.074E+00 9.299E-01 7.097E+00
2 7.879E-01 9.704E-01 1.491E+00 2.458E+00 1.389E+00 7.097E+00
3 9.265E-01 9.142E-01 7.382E-01 2.233E+00 2.285E+00 7.097E+00
4 1.163E+00 6.900E-01 6.736E-01 7.433E-01 3.827E+00 7.097E+00
TRANSITION J1 = 4 -> J2 = 2, LAM = 2 , TOTAL CROSS SECTION = -1.229E-18
-2 -1 0 1 2
-4 -3.555E-01 -8.109E-02 -6.147E-02 7.609E-03 1.286E-01 -3.618E-01
-3 -8.383E-02 -1.391E-01 1.940E-02 6.343E-02 4.968E-02 -9.044E-02
-2 -3.907E-02 2.762E-02 3.346E-02 5.404E-02 2.731E-02 1.034E-01
-1 -3.224E-02 9.946E-02 9.550E-02 4.541E-02 1.150E-02 2.196E-01
0 -1.254E-02 7.563E-02 1.322E-01 7.563E-02 -1.254E-02 2.584E-01
1 1.150E-02 4.541E-02 9.550E-02 9.946E-02 -3.224E-02 2.196E-01
2 2.731E-02 5.404E-02 3.346E-02 2.762E-02 -3.907E-02 1.034E-01
3 4.968E-02 6.343E-02 1.940E-02 -1.391E-01 -8.383E-02 -9.044E-02
4 1.286E-01 7.609E-03 -6.147E-02 -8.109E-02 -3.555E-01 -3.618E-01
TRANSITION J1 = 4 -> J2 = 4, LAM = 0 , TOTAL CROSS SECTION = 6.225E+01
-4 -3 -2 -1 0 1 2 3 4
-4 3.013E+01 4.681E+00 2.874E+00 3.023E+00 3.210E+00 3.279E+00 3.598E+00 4.599E+00 6.856E+00 6.225E+01
-3 4.681E+00 2.697E+01 6.371E+00 3.155E+00 2.916E+00 3.824E+00 4.633E+00 5.104E+00 4.599E+00 6.225E+01
-2 2.874E+00 6.371E+00 2.483E+01 7.024E+00 4.386E+00 3.878E+00 4.655E+00 4.633E+00 3.598E+00 6.225E+01
-1 3.023E+00 3.155E+00 7.024E+00 2.491E+01 7.896E+00 5.262E+00 3.878E+00 3.824E+00 3.279E+00 6.225E+01
0 3.210E+00 2.916E+00 4.386E+00 7.896E+00 2.543E+01 7.896E+00 4.386E+00 2.916E+00 3.210E+00 6.225E+01
1 3.279E+00 3.824E+00 3.878E+00 5.262E+00 7.896E+00 2.491E+01 7.024E+00 3.155E+00 3.023E+00 6.225E+01
2 3.598E+00 4.633E+00 4.655E+00 3.878E+00 4.386E+00 7.024E+00 2.483E+01 6.371E+00 2.874E+00 6.225E+01
3 4.599E+00 5.104E+00 4.633E+00 3.824E+00 2.916E+00 3.155E+00 6.371E+00 2.697E+01 4.681E+00 6.225E+01
4 6.856E+00 4.599E+00 3.598E+00 3.279E+00 3.210E+00 3.023E+00 2.874E+00 4.681E+00 3.013E+01 6.225E+01
TRANSITION J1 = 4 -> J2 = 4, LAM = 2 , TOTAL CROSS SECTION = -8.762E-17
-4 -3 -2 -1 0 1 2 3 4
-4 -1.060E+00 -2.845E-01 -2.243E-01 -7.381E-02 4.796E-02 1.918E-01 3.233E-01 4.557E-01 6.757E-01 5.196E-02
-3 -6.341E-01 -7.526E-01 -6.671E-02 -8.727E-02 1.063E-01 2.101E-01 3.840E-01 6.074E-01 2.459E-01 1.299E-02
-2 -6.395E-01 -3.575E-01 -4.366E-01 1.771E-01 1.463E-01 3.599E-01 5.432E-01 2.453E-01 -5.297E-02 -1.485E-02
-1 -5.709E-01 -3.414E-01 -3.061E-02 -4.431E-02 4.398E-01 5.710E-01 2.705E-01 -5.533E-02 -2.704E-01 -3.155E-02
0 -4.524E-01 -2.067E-01 2.551E-02 3.703E-01 4.896E-01 3.703E-01 2.551E-02 -2.067E-01 -4.524E-01 -3.712E-02
1 -2.704E-01 -5.533E-02 2.705E-01 5.710E-01 4.398E-01 -4.431E-02 -3.061E-02 -3.414E-01 -5.709E-01 -3.155E-02
2 -5.297E-02 2.453E-01 5.432E-01 3.599E-01 1.463E-01 1.771E-01 -4.366E-01 -3.575E-01 -6.395E-01 -1.485E-02
3 2.459E-01 6.074E-01 3.840E-01 2.101E-01 1.063E-01 -8.727E-02 -6.671E-02 -7.526E-01 -6.341E-01 1.299E-02
4 6.757E-01 4.557E-01 3.233E-01 1.918E-01 4.796E-02 -7.381E-02 -2.243E-01 -2.845E-01 -1.060E+00 5.196E-02
To save space in this sample output, I have
deleted all cross sections with J or J' > 4
** MRCRS FINAL TIMING ELAPSED: 00:00:00.64 CPU: 00:00:00.55 Hibridon> exit %