Sadegh Kaviani

5 Questions 6 Answers 0 Followers

Questions related from Sadegh Kaviani

Getting an error while opening xcrysden software in linux terminal. How to fix it?

I have followed the steps as mentioned in the xcrysden website. I am getting the following error during opening the software: Running on platform : unix Operating system : Linux Package...

30 December 2023 205 1 View

Can anybody suggest a suitable basis set for optimization of Gd(III) complex?

I am trying to optimize the Gd(III) complex. I have tried with def2-SVP basis set, but unable to optimize it. Can anybody suggest a suitable basis set?

09 August 2022 4,831 5 View

Does anyone have experience with Dispersion-corrected DFT?

I want to use Dispersion-corrected DFT methods for interaction energy calculations of metal complex compounds. Which method would you recommend to calculate interaction energies?

11 November 2016 6,078 4 View

What is the relationship between solvent dielectric constant and binding energies in metal complexes?

Binding energies of metal to ligand

12 June 2016 7,400 2 View

How DFT with a given functional (here CAM-B3LYP) can reproduce correctly and coherently bond distances in different spin states ?

I have an octahedral iron complex

12 June 2016 9,933 1 View