Hello everyone. I couldn’t get rid of an imaginary frequency of a molecule (b36). Psi4 gave an imaginary frequencies consistently but Gaussian09 did not give any imaginary frequencies at this level of theory with same structure. What could be the reason?
I couldn’t get the intensities of the vibrations. Is there a way to get them with Psi4?
b36_in.txt (2.8 KB)
b36_out.txt (174.4 KB) (only last part of displacement because it’s a big file)
There are two unrelated questions here.
- From the fragment of your output file you’ve provided, something wrong is happening during post-projection. Please provide your full output file if at all possible.
- Psi4 1.5 does not compute intensities for vibrational frequencies computed by finite difference. We hope to add this feature in the Nov./Dec. 2022 release, Psi4 1.7.
Thank you for your effort. I uploaded it to google drive. Actually it’s not a big file. Forum allows max 4 mb, and I’m waiting impatiently for new abilities of psi4!
The gaussian default grid is much tighter than our default.
I recommend these settings, besides different pruning it’s the same as UltraFine, the new-ish gaussian default.
set dft_radial_points 99
set dft_spherical_points 590
set dft_pruning_scheme robust
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