error on single point unrestricted dft calculation


Click here for full thread
Forum Vet
Yao
I don't see any evince of installation problems in your output, just a slow convergence.
If you diminish the level shift parameter, you might be able to converge faster; on the other hand, reducing the level
shift too much might cause convergence problems.

The following URL describes the usage of the lshift parameter
http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#CONVE...