Hello,
I am doing a single point population analysis for [F5]- in a pentagonal planar structure using the rob3lyp functional and LANL2DZ basis set using the g09 software.
I am having trouble with convergence as I keep getting the following error message:
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Convergence failure -- run terminated.
I have attempted the following keywords to help with the issue of spin contamination: SCF=(maxcycles=1024), use=L506, integral=grid=ultrafine.
Are there anymore solutions that I could use that would help me converge the restricted open-shell b3lyp calculation?
I appreciate any help!
Thank you.