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#1 2017-12-30 08:54:32

Yuanqi Zhai
Registered: 2017-06-27
Posts: 13

Choosing right basis set.

Dear all,

There is a system containing several Dy(III) and Fe(III) ions. And I want to study the individual magnetic anisotropy, so I need to replace some Dy(III) with La(III) and Fe(III) with Zn(II).

Then if the basis set for Dy(III) is ANO-RCC-VTZP, which basis set should be used for La(III) and Zn(II)?

Paper showed that ab initio embedding model potentials (AIMP) should be correct, but how to write the correct basis set for those? Like: Zn.AIMP is not right.

Yuanqi Zhai


#2 2018-01-03 21:15:30

Registered: 2015-11-03
Posts: 83

Re: Choosing right basis set.

Why not to use the same basis quality? use ANO-RCC-VTZP for La and Zn.

The main reason of my preference with respect to operating systems: cp is two characters, but copy is four.


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