Valeria Armendariz

4 Questions 2 Answers 0 Followers

Questions related from Valeria Armendariz

Could you explain convergence threshold parameters in a simple way?

I am not computational chemist but I would appreciante if you explain me this in a conceptual way

03 July 2023 1,205 2 View

Could you explain convergence threshold parameters in a simple way?

I am doing DFT calculations in dmol3 and would like to conceptually understand the convergence threshold parameters and how changing them affects my calculations. Thanks

03 July 2023 417 2 View

Is CRENBL a good basis set to model organometallic compounds?

I am modeling the adsorption of DBT in an organometallic compound using Gaussian 09. It must be taken into consideration that my computational resources are very limited

19 April 2023 2,029 2 View

How can I model silver(l) in the hkust-1 node in Gaussian?

I'm trying to optimize a HKUST-1 node with one of the coppers exchanged for silver (I attached the input file). However, by placing a charge of 0 and a multiplicity of 1 I get silver (ll). I would...

23 January 2023 8,309 1 View