Cleidivan Silva Macena

3 Questions 2 Answers 0 Followers

Questions related from Cleidivan Silva Macena

How do I calculate the 10Dq and Racah parameters of complexes with intermediate spin?

How do I calculate the 10Dq and Racah parameters of complexes with intermediate spin and how do I know which transition states are present? For example, the octahedral complex of Fe(II) triplet,...

23 March 2023 9,876 0 View

How to do XANES theoretical simulation with DFT with Gaussian?

I would like to do a XANES simulation on a metallic complex.

20 December 2022 9,284 2 View

How do I perform the opt+freq calculation of two formaldehyde molecules TS(QST2) using gaussian software?

Every time I try to run the termination error calculation.

12 May 2022 6,470 1 View