Facing error during calculating vibrationally Resolved Electronic Spectra

puxin

Hello

I am calculating the vibrationally resolved absorption and emission spectra but I am facing the following error and I tried alot to fix it but still can not solve it. Please anybody can help me/

-- To: vibronic fundamental state --
    Spectrum progression:    0.00%
      (with a sum of the Franck-Condon Factors:   0.00%)

-- To: single overtones --
    Spectrum progression:    0.00%
      (with a sum of the Franck-Condon Factors:   0.00%)

-- To: combinations of  2 simultaneously excited modes --
    Spectrum progression:    0.00%
      (with a sum of the Franck-Condon Factors:   0.00%)

ERROR: Low progression after class 2. Total convergence =  0.0%.
        The vibronic spectrum will likely be unreliable. Stopping.
Error termination via Lnk1e in /opt/gaussian/g16-c01/g16/l718.exe at Fri Jul 12 11:10:50 2024.
Job cpu time:       0 days  0 hours  0 minutes 37.4 seconds.
Elapsed time:       0 days  0 hours  0 minutes 32.8 seconds.
File lengths (MBytes):  RWF=      6 Int=      0 D2E=      0 Chk=      2 Scr=      1

wzkchem5

I have answered similar questions before, see http://bbs.keinsci.com/forum.php ... 7&fromuid=21811 (in Chinese).
Basically, this is due to a fundamental problem with Gaussian's approach of calculating vibrationally resolved spectra: the time scales exponentially with respect to the system size, so with large molecules, Gaussian cannot finish the calculation in a reasonable amount of time, and therefore aborts.
The solution is to switch to path integral based approaches, like those implemented in ORCA or MOMAP. The computational time of these approaches scale polynomially with respect to the system size, so even very large systems can be calculated without problems.

puxin

I have resolved the issue by using the following input script after the 100 times modifications and I would like to share it here for the others to help them.

But the problem for the emission spectra is still the same which I am still trying. Please if anyone can share their experience, it would be their great help.


Thanks