Can anybody suggest a suitable basis set for optimization of Gd(III) complex?

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Adedamola A Opalade

What computational program/package are you using for your calculation?

Sadegh Kaviani

Gaussian 16 program.

Sunwoo Kang

The SDD effective core potential (ECP) must be used to optimize.

You can find this information in gaussian 16 manual.

Thanks a lot dear Prof. Kang.

Samie Salehi

lanl2dz

I did some computational study on Gd complex by this basis set