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SCF Convergence Problem in modelling Ag cluster

Davide Vanossi
vanossi.davide@unimore.it


Dear All,
       I’m modeling (single point calculation, RHF) an Ag cluster (37 atoms) with on top a Co atom at DFT level (b3pw91/sto-3g). Actually, this can be considered as a simple starting test in view of more refined computational analysis.
Unfortunately, I’m experiencing SCF convergence problem, using both DIIS and SOSCF, which I was not able to solve even setting the two relevant keywords fshif=0.2 and maxdii=30.
I performed the test using Firefly version 7.1.G as well as Firefly version 8.0.0 beta (build number 5868); see the attached archive for the input file and the output files obtained.
Could someone point me in the right direction? Thank you very much in advance.
Have a nice we.

  Davide

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