Flags PRXSEC and WRXSEC

If PRXSEC = .TRUE., then integral cross sections will be printed out at the end of the regular output file. Integral cross sections are obtained by summing over all partial cross sections with

inclusive. If JTOTD > 1, a trapezoidal interpolation scheme is used to approximate this sum. The columns of the printed matrix of integral cross sections correspond to the initial state and the rows, to the final state.

In the case of CS calculations the integral cross sections represent a sum over all the values of the CS projection index nu lying between NUMIN and NUMAX, inclusive. Only transitions into and/or out of rotational levels with J .le. NUMAX will be converged. In general, cross sections for only these transitions are printed. However, setting IPRINT = 2 forces printing of all the cross sections, even those which are not converged with respect to the sum over the projection index nu.

In the case of CC calculations, to obtain integral cross sections summed over both values of the parity index JLPAR, set JLPAR = 0.

The printing of integral cross sections to a separate file is controlled by the flag WRXSEC, as follows:

If WRXSEC = .TRUE., then integral cross sections will be printed out to a separate file {jobname}n.ics where n designates the cardinal value of the energy, e.g. for the first energy the integral cross sections will be in the file {jobname}1.ics, etc. Integral cross sections are computed exactly as described earlier on this page.

The contents of the file {jobname}n.ics can be examined or printed using the command PRINTC.

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