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
This message contains the 16383 kb attachment
[ Test_SCF.zip ]
Fri Oct 7 '11 12:52pm
This message read 1142 times
![[ Previous ]](/ceilidh-icons/ceil_prv.gif){kind=icon}
![[ Next ]](/ceilidh-icons/ceil_nxt.gif){kind=icon}
![[ Index ]](/ceilidh-icons/ceil_ind.gif){kind=icon}
Fri Oct 7 '11 12:52pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
![[ Edit ]](/ceilidh-icons/ceil_edt.gif){kind=icon}
![[ Delete ]](/ceilidh-icons/ceil_del.gif){kind=icon}
This message read 1142 times