| 3:29:19 AM PDT - Thu, Jun 13th 2019 |
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Dear Xiongyan21 and NWChem developers:
Thanks for your reply. Unfortunetely, I was unable to resolve the problem posted above.
Additionally, I tested other quantum chemistry codes with their implementation of the same level of theory but in these codes the geometry optimization and subsequent frequency computations revealed that the structure has converged and is a local minimum.
To double check I asked a friend to run the same computation on another machine with the newest NWChem version. The computation also failed.
Therefore, my follow-up question: is anything known about numerical inaccuracies for some special cases? Are there ways to check for probelms or even resolve these?
Best regards,
StarkEffect
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