what is the suitable basis set for Fe,Ni,Co metals in organometallic compounds?
Hi Amshumali, I suggest you to use LAN2DZ
hello Amshumali,i reccommand you to use the GAUSSIAN software suite and DFT calculations with the B3LYP level of theory with the 6-31++G(d,p) basis
set for the main group elements and LanL2Dz for metals.
Lanl2dz is best as a basis set. One should also add ECP for the same.
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Thanks
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