Author Topic: Compilation with different significant figures in 2-Photon Absorption of RI-CC2  (Read 3120 times)

Zeersiri

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Dear Turbomole users,

Recently I have been running turbomole-7.6 ricc2 for two-photon absorption calculations and have been running into an issue of printing the 2PA intensities. For my higher excited states that experience resonance enhancement I suspect that the 2PA intensities are extremely high and when printed displays simply '**********' (as shown in the sample clipped below).

 STATE NO.:         3
 SYMMETRY: a   MULTIPLICITY: 1
 +===========================================================================+
 | EXCI. ENERGY:   0.18542509 a.u.   245.7 nm   5.046 eV      40696.10 cm-1  |
 |---------------------------------------------------------------------------|
 | 1ST PHOTON:    0.09271255 a.u.    491.4 nm     2.523 ev    20348.05 cm-1  |
 | 2ND PHOTON:    0.09271255 a.u.    491.4 nm     2.523 ev    20348.05 cm-1  |
 |---------------------------------------------------------------------------|
 | xdiplen xdiplen         0 <= F       1.61045    F <= 0       0.88143      |
 | ydiplen xdiplen         0 <= F      -0.13247    F <= 0      -0.08192      |
 | zdiplen xdiplen         0 <= F      -4.50098    F <= 0      -0.41418      |
 | xdiplen ydiplen         0 <= F      -0.13247    F <= 0      -0.08192      |
 | ydiplen ydiplen         0 <= F     -13.85306    F <= 0      -7.55444      |
 | zdiplen ydiplen         0 <= F    -515.98627    F <= 0    -241.74319      |
 | xdiplen zdiplen         0 <= F      -4.50098    F <= 0      -0.41418      |
 | ydiplen zdiplen         0 <= F    -515.98627    F <= 0    -241.74319      |
 | zdiplen zdiplen         0 <= F    1713.62847    F <= 0   -6625.56925      |
 |---------------------------------------------------------------------------|
 |                       ROTATIONALLY AVERAGED VALUES:                       |
 |                Transition strengths        Transition rates               |
 | Linear:            **************              -0.480863E-15              |
 | Perpendicular:     **************              -0.317563E-15              |
 | Circular:          **************              -0.316272E-15              |
 +===========================================================================+

I am wondering what can I do during the compilation, or perhaps I could change some values in the source code to allow the proper printing of these values?

Thanks,

Zeer