Hi,
I've been calculated several metal-ligand complex to prove binding mechanism such as Cu, Zn.
In these calculations, I conducted using B3LYP/GEN basis set.
However, in the case of Iron(especially Fe3+) complex, it is hard to complete optimization.
I used same functions, B3LYP/GEN(LANL2DZ 6-31G Fe3+) also I tried several times but every time I failed to calculate.
Even I put additional keyword maxcycle, it didn't work.
How should I do? I've been found several iron complex calculation paper and used same function, but I think something is different.
Please help me!
You can use all electron basis set Def2tzvpp for Fe. The basis is little bigger. I have some good experience in this basis set.
Thank you all!
I'll try SDD and other basis sets.
By the way, why are the iron complexes hard to be calculated?
Can anyone explain to me?
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