Hello. I was trying to simulate the hydrated Nickel cation [Ni(H2O)6]2+ and my calculation setup is not working.
For that, I used the aug-cc-pVDZ basis sets for H and O; and Lanl2DZ for Ni. Attached are my code and two figures.
Hello. I think the spin multiplicity 1 does not correspond to the ground state of Ni(H2O)62+.
As Ni(II) has a d8 electron configuration, the nickel complex may have either a low spin (with no electron unpaired) or a high spin state (with 2 electrons unpaired). Octahedral Ni(H2O)62+ is predicted to be a high-spin species, according to the ligand field theory. Therefore, you should try Spin Multiplicity = 3.
Does "lanl12dz" look misspelled?
Moreover, in my experience, using diffused basis aug-cc-pVDZ seems unnecessary for optimization. cc-pVDZ is just OK.
Thank you very much for your observations. I will try again with your suggestions. This is extremely useful to me because I'm just starting in this field of study.
In addition to mentioning multiplicity 3, your basis set for Nickel is incomplete. You used LANL2DZ for Ni but didn't mention the pseudo-potential as well as pseudo=read.
Thank you very much for your answer. After considering that, my calculations converged.
However, I got this message "Unable to orient dipole derivatives".
Should I worry about that?
Also, the maximum force and the RMS force converged, but not the respective displacement.
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