Command TRNPRT


The command TRNPRT allows you to calculate the effective cross sections Q(n(E), required for the calculation of transport properties. See G. C. Maitland, M. Mustafa, W. A. Wakeham, and F. R. W. McCourt, Mol. Phys. 61, 359 (1987); L. Monchick and S. Green, J. Chem. Phys. 63, 2000 (1975); G. A. Parker and R. T Pack, J. Chem. Phys. 68, 1585 (1978).

The command line is

where the input parameters are:

JOB,IENERG  The program searches for an S-matrix in the file Job{ienerg}.smt, where IENERG is an integer (IENERG = 1, 2, ... etc.)

IN1,IN2  The initial and final values of the additional index

JTOTMX  The maximum value included in the summation over total angular momentum (upper case J in Eqs. 30 and 31 of the above article)

JMIN,JMAX  Tensor cross sections are computed for all values of the molecular rotational quantum number (lower case ji and jf in Eqs. 30 and 31 of the above article) ranging from JMIN to JMAX.

To determine the close-coupled S-matrix elements required by the command TRNPRT, you must carry out a prior calculation with

The effective cross sections are written in the terminal output and in the file {JOB}{IENERG}.trn.
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