[QE-users] Reliable critical point finding in the density without CRITIC2?

[Steven Kirk]

Hello QE users,

Is there anyone who has a reliable code (other than CRITIC2) for 
accurately finding critical points (grad rho=0) in the density?

My experience with CRITIC2 has been one of many spurious critical points 
and completely missing BCPs in C=O bonds.

I would also want to accurately evaluate the quantum stress tensor at 
these critical points. Can that be done accurately?

Thanks,
Steven Kirk


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Prof. Steven R. Kirk (steven.kirk at cantab.net, suwen at hunnu.edu.cn)
100 Talents of Hunan Award Recipient
College of Chemistry and Chemical Engineering, Hunan Normal University
36 Lushan Road, Changsha 410081, Hunan Province, P.R. China
Website: http://www.beaconresearch.org
orcid.org/0000-0002-0462-6962