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 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
- Determination of fluxes and wavefunction
for the photodissociation of CH3I using the potential of Shapiro3 as
modified by Guo and Schatz.
- Determination of close-coupled integral and tensor cross sections for the collision
of He with N2+ using the ab-initio potential of Follmeg, Rosmus, and Werner.
5
- 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
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).
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
- 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 canonical files 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
testnew/compare.com | more
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