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Re^3: SCF Convergence Problem in modelling Ag cluster

Davide Vanossi

Dear Amir,
        I’m absolutely agree with you and, in fact,  I tried the lanl2dz from the beginning; unfortunately this introduced, on my system, a quasi linear dependence on the basis set which is not a good companion “to cure” the SCF convergence problem. For the moment I have “solved” the problem using another quantum chemistry package (NWChem) which permits to obtain a feasible SCF convergence even for the singlet multiplicity case.
Thank you very much for your interest.
Have a nice day.


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:
>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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