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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Fri Oct 7 '11 12:52pm
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