iOpenShell » Q-Chem specific questions » stability_analysis

stability_analysis

Page: 1

Author Post
Member
Registered: Nov 2009
Posts: 1
Hi everybody,

I am running stability_analysis on a molecule and I get these results for restricted kohn sham:

RKS-> RKS stable, smallest eigenvalue: 0.0059479
RKS->CRKS unstable, 1 negative eigenvalue(s): -0.0020393

Does this "RKS->CRKS unstable" mean that I cannot trust the energy value I obtain if I optimize the structure?, what can I do then?
I already tried UKS and it also says to be unstable,.... to not to mention the huge spin contamination value...

Please help! :)
Member
Registered: Oct 2016
Posts: 3
Dear Kalbun,

Were you able to find the solution? I am running into similar UKS --> CUKS issue with small negative eigenvalue (-0.044738).

Thanks!

Page: 1

iOpenShell » Q-Chem specific questions » stability_analysis