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Too many rejections when calculating TPA cross sections

Posted: 24 Jan 2019, 20:15
by tlovell
I’m trying to calculate TPA cross sections on a molecule that has previous experimental and computational values. I’m using DAMPED_TPA, at the reported wavelengths, but the cross sections I get are way off (orders of magnitude higher). I thought the issue could be that I was using STO-3G as the basis set so I switched to 6-31G*. However, now when I submit the same job, just with the better basis set, the job doesn’t complete. I have tried changing the density optimization (.ARH FULL and .ARH DAVID), the SCF convergence threshold (SLOPPY, TIGHT and VTIGHT), adding .THRESH (1.0d-13) and .RESTART and I still have had no success. The major error I get is too many rejections. I’ve attached several output files to show what I’ve tried in the .dal files and the errors I get from this. Any help would be greatly appreciated.