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Re^2: SCF Convergence Problem in modelling Ag cluster

Amir Nasser Shamkhali
amir_n_shamkhali@yahoo.com


Dear Davide
I think that relativistic effects can be important for Ag atom. So, it's better to perform calculations with an ECP basis set which has been included relativistic effects (spin-orbit coupling) such as LANL2DZ and etc. Also these basis sets reduces the cpu time and memory considerably. You can download them form this site:
https://bse.pnl.gov/bse/portal
Please note that spin-orbit coupling reduces spin multiplicity and do not use high spin cases. The 2S+1=3 or 5 or 7 is sufficient.

Best wishes


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