I am trying to use Yamaguchi equation to understand the diradical character of an organic molecule. After optimizing the broken symmetry singlet structure, how to I find out the HOMO(/HONO) and LUMO(/LONO) occupancy. I read I have to use Natural orbital occupation number. How do I get the values… what command I need to use in the route section? Any help would be greatly appreciated.

]]>In Gaussian09, I tried to optimize a iodine containing species with aug-cc-pvdz-pp basis set where small-core energy consistent relativistic pseudo-potential was implemented. I took CPCM as a solvation model. But only first two convergence criterion(Maximum Force and RMS Force) out of four were fulfilled. After that job was terminated with an error.

(Error on total polarization charges = 0.01418>>>> Convergence criterion not met)

Also note, here I have started with an geometry that was already optimized with lower basis set. How can I fix it? Is it fine to proceed with the final energy because two major criterion are fulfilled.

Waiting for your kind response. ]]>

How can I perform energy decomposition analysis (partitioning into kinetic, electron-electron repulsion, nuclear-nuclear repulsion and the nuclear-electron attraction energy terms) using Gaussian 09?

Shall remain deeply grateful for any valuable input.

]]>Hi there,

Sorry for bringing this up again, but I’ve actually come across the same issue as the previous comment. An analytical frequency job I was running ran out of time on the HPC I was using, so I needed to restart it. Eventually I figured out how to get it working (the contradictory information in the gaussian manual didn’t help) and continued the frequency calculation until it, again, ran out of time. I went to the scratch file and found that no new .chk or .rwf file had been made, which concerned me, but I thought ‘Fair enough, it must have overwritten the previous .chk and .rwf file’. Unfortunately, this was not the case, and it appears that the second restart started at the same place the first restart did.

Has this ever happened to you? Is it not possible to restart a calculation a second time in gaussian? I would really appreciate any help anyone can give me… ðŸ˜¦

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