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
