Davide Vanossi
vanossi.davide@unimore.it
Davide
On Fri Oct 28 '11 11:56am, Amir Nasser Shamkhali wrote
------------------------------------------------------
>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