Test Calculations
Several test calculations are included in order to help you verify the correct
installation of your copy of the Hibridon code.
These test calculations involve:
- Determination of coupled states partial and integral cross sections
for the collision of Ar with N2 using the model potential of Pattengill
et al.1
- Determination of close-coupled partial, differential, and integral cross sections
for the collision of Ar with N2 using the model potential of Pattengill
et al.1
- Verification of proper functioning of the restart option and code linking with -b
option using CC and CS partial and integral cross sections
for the collision of Ar with N2 using the model potential of Pattengill
et al.1
- Determination of close-coupled integral, differential, alignment, and steric cross sections
for the collision of Ar with NO using the CEPA potential of Alexander2
- Determination of fluxes and wavefunction
for the collision of Ar with N2 using the model potential of Pattengill
et al.1
- Verification of the proper functioning of the multiple-collision-energy capability using
CC calculations
for the collision of Ar with N2 using the model potential of Pattengill
et al.1
- Determination of fluxes and wavefunction
for the photodissociation of CH3I using the potential of Shapiro3 as
modified by Guo and Schatz.
- Determination of energies for bound states of the B(2P)+o-H2 complex using the ab initio
potential of Alexander.6
- Determination of close-coupled integral cross sections for the collision of Ar with OH(X)
using the UMP4 potential of Klos et al.7
- Determination of partial and integral cross sections for the collision of He with H2O using the SAPT
potential of Patkowski et al.8
- Determination of partial and integral cross sections for the collision of He with CO using the SAPT
potential of Moszynski et al.9
- Determination of integral hyperfine-resolved cross sections for the collision of He with CN(X) using the ab initio
potential of Lique et al.10
1. M. D. Pattengill, R. A. LaBudde, and R. B. Bernstein, J. Chem. Phys. 55,
5517 (1971)
2. M. H. Alexander, J. Chem. Phys. 99, 7725 (1993).
3. M. Shapiro, J. Phys. Chem. 90, 3644 (1986).
4. H. Guo and G. C. Schatz, J. Chem. Phys. 93, 393 (1990);
H. Guo, K. Q. Lao, G. C. Schatz, and A. D. Hammerich, ibid. 94, 6562 (1991).
5. B. Follmeg, P. Rosmus, and H.-J. Werner, J. Chem. Phys. 93, 4687 (1990).
6. M. H. Alexander, J. Chem. Phys. 99, 6014 (1993).
7. J. Klos, G. Chalasinski, M. T. Berry, R. A. Kendall, R. Burcl, and M. M. Szczesniak,
J. Chem. Phys. 112, 4952 (2000).
8. K. Patkowski, T. Korona, R. Moszynski, B. Jeziorski, and K. Szalewicz, J. Mol. Struct. 591,
231 (2002).
9. R. Mozynski, ...
10. F. Lique, A. Spielfiedel,N. Feautrier,I. F. Schneider, J. Klos,
and M, H. Alexander,J.Chem. Phys. 132, 024303, 2010
These tests can be run by executing the command
Execution of this command creates a number of files in a new directory testnew.
When the tests are done you should compare (using the UNIX diff command) the following files in the directory
testnew with the corresponding
canonical files in the directory tests:
- Cstest1.ics, Cstest1.pcs, Cstest1.psc, Cstest1.xsc
- Csbtest1.ics, Csbtest1.pcs, Csbtest1.psc, Csbtest1.xsc
- Cctest1.ics, Cctest1.pcs, Cctest1.psc, Cctest1.xsc,
Ccdxsec1.dcs, Ccdxsec1.xsc
- Ccbtest1.ics, Ccbtest1.pcs, Ccbtest1.psc, Ccbtest1.xsc
- Ccrstest1.ics, Ccrstest1.pcs, Ccrstest1.psc, Ccrstest1.xsc
- Cc.flx, Cc.psi
- Arno_test1.ics, Arno_test1.xsc
- Mltien1.xxx-Mltien6.xxx, where the extension xxx is either ics
or pcs. Also
Mltien4.xxsc and Mltien6.xxsc.
- Multien1.xxx-Multien6.xxx, where the extension xxx is either ics or pcs.
- Ch3itest.flx, Ch3itest.psi
- Vfit_test1.ics, Vfit_test1.tcs, Vfit_test1.xsc
- Boh2_bound.evl
- Aroh_jtst1.xsc
- Aroh_jtst1.ics
Your output should be identical to the files in directory tests to at least 7 decimal places,
except in the cases of the .flx files, where there might be considerable
disagreement in the last column. This column contains the sum of the individual
channel fluxes. If these sums are small ( < 1.e-10), the differences in the
values, which may be sizeable, are only a reflection of differences in the rounding algorithms
used by different compilers.
To compare all results automatically, run the command
On an Apple computer, a visual comparison can be obtained by running the command
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