In this example, I have added illustrative comments in brown to the actual output of the run. In addition, the various commands have been linked to the corresponding help files
Initiate execution of your code
% hib_arn2_151
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HIBRIDON SCATTERING CODE V 4.0 04/15/96 16:37:27 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=arn2_flux.inp
Hibridon> show
*** Parameters:
JTOT1 = 0 JTOT2 = 0 JTOTD = 4 JLPAR = 1
NERG = 1 NUMAX = 0 NUMIN = 0 NUD = 1
LSCREEN= 48 IPRINT = 0
FSTFAC = 1.000 RINCR = 3.000 RCUT = 30.00 RENDAI = 25.00
RENDLD = 6.000 RSTART = 5.600 SPAC = 8.0000E-02 TOLAI = 1.030
XMU = 16.47
NOUT: 5; JOUT: 0 2 4 6 8
INDOUT: 0
*** 1-SIGMA system parameters:
NTERM = 1 VMIN = 0 VMAX = 0 JMIN = 0
JMAX = 8
BROT = 2.010 DROT = 0.0000E+00 HROT = 0.0000E+00 EVIB = 0.0000E+00
LAMMIN: 2
LAMMAX: 2
MPROJ: 0
*** Flags:
AIRYFL= T BASTST= F BATCH = F CHLIST= T CSFLAG= F FLAGHF= F
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= T
WRPART= F WRSMAT= F WRXSEC= F
** Maximum Channels: 151; Anisotropic Terms: 80
** Energies: 135.000000
** Label: N2-Ar CC PATTENGILL POTENTIAL
** Pot name: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
** Input File: Arn2.fluxinp
** Output file: Outpt
** Jobname: Job
Change the parameters so that the LODG integration runs
from RSTART (5.6 bohr) to 25 bohr, and also set the flag AIRYFL .false., so that
no AIRY integration is done.Hibridon> rendld=25 Hibridon> airyfl=frun the calculation to generate the required file Job.wfu, which contains the necessary information to generate the wavefunction
Hibridon> run
** CC SINGLET SIGMA DIATOMIC ** RMU= 16.4700 E= 135.00 JTOT= 0 J
LPAR= 1
State B(v) D(v) H(v) E(v)
0 2.0100 .00000E+00 .00000E+00 .00000000
N V J L EINT(CM-1)
1 0 0 0 .000
2 0 2 2 12.060
3 0 4 4 40.200
4 0 6 6 84.420
5 0 8 8 144.720
OPEN LEVELS:
N V J EINT(CM-1)
1 0 0 .000
2 0 2 12.060
3 0 4 40.200
4 0 6 84.420
** TOTAL NUMBER OF NONZERO V2 MATRIX ELEMENTS IS 8
** LOGD: RSTART = 5.600 REND = 25.000 SPAC = .080 NSTEP = 243
** CPU TIMES: BASIS= 00:00:00.01 POT= 00:00:00.02 LOGD= 00:00:00.04 AIRY=
00:00:00.00
PSI0= 00:00:00.00 SMAT= 00:00:00.01
** J = 0 JLPAR = 1 COMPLETED
CPU-TIMES: BASIS: 00:00:00.01 POT: 00:00:00.02 LOGD: 00:00:00.04 AIRY:
00:00:00.00
PSI0: 00:00:00.00 SMAT: 00:00:00.01 SOUT: 00:00:00.00 CUMULA
TIVE: 00:00:00.10
ELAPSED: 00:00:00.81 CURRENT DATE: 19-Apr-96 11:14:30
TURNING POINTS (MIN/MAX) = 6.36 6.60
===============================================================================
**** END OF CALCULATION ****
MAXIMUM NUMBER OF CHANNELS USED WAS: 5
TIMING: ELAPSED 00:00:00.81 / CPU 00:00:00.10
CURRENT DATE: 19-Apr-96 11:14:30
===============================================================================
now generate the wavefunction, which will be stored in the file
{jobname}.psi. N. B. in this case we have not reset {jobname}, so the default
value ({jobname}=JOB) is used
Hibridon> psi
** WAVEFUNCTION DETERMINATION ***
FROM CALCULATION ON: 19-Apr-96 11:14:30
INITIAL JOB LABEL: N2-Ar CC PATTENGILL POTENTIAL
INITIAL POT NAME: PATTENGILL-LABUDDE-BERNSTEIN AR-N2
SCATTERING BOUNDARY CONDITIONS
DIABATIC (ASYMPTOTIC) BASIS
INFORMATION FROM FILE: Job.wfu
ENERGY = 135.000 cm(-1); MASS = 16.4700
CC CALCULATION: JTOT = 0; JLPAR = 1
WF DEFINED FROM R = 5.600 TO R = 25.000 AT 243 POINTS
CHANNEL PARAMETERS: N J L IN ENERGY(CM-1) SQRT(K)
INITIAL: 1 0 0 0 .000
PROBED: 1 0 0 0 .000 6.0773
PROBED: 2 2 2 0 12.060 5.7995
PROBED: 3 4 4 0 40.200 5.0927
PROBED: 4 6 6 0 84.420 3.7199
PROBED: 5 8 8 0 144.720 -1.6307
** WAVEFUNCTION CALCULATION FINISHED:
ELAPSED TIME: 00:00:01.53 CPU TIME: 00:00:00.10
Hibridon> quit
The real and imaginary parts of the wavefunction, at each value of R, have now
been appended to the file Job.psi. Rather than display a table of the wavefunction, go
for a plot of the real part of the wavefunction.