Juan Perez

2 Questions 4 Answers 0 Followers

Questions related from Juan Perez

How to calculate magnetic exchange coupling of a trinuclear complex using DFT?

Hello everyone. I need to calculate the magnetic exchange coupling in a trinuclear Cu(II) complex using DFT. The system is like a equilateral triangle with one unpaired spin in each Cu atom. I...

08 February 2023 3,654 1 View

Why DFT doesn't reproduce well this spin density (Gaussian software)?

Hello everyone, I'm carrying out a broken-symmetry calculations in a V, Cr and Ti complexes and for V and Cr DFT works well but in the case of Ti complexes it doesnt recognize the multiplicity...

21 November 2022 7,366 6 View