Emanuel Arturo Rentería

4 Questions 5 Answers 0 Followers

Questions related from Emanuel Arturo Rentería

How to get NON imaginary frequencies with AnBn-38 with n≤38 and A, B = Fe, Co and Ni?

---------------------------------------------------------- !PBE def2-TZVP VERYTIGHTOPT DEFGRID3 NUMFREQ %pal nprocs 20 nprocs_group 4 end %scf MAXITER 2500 end *XYZFILE 0 34...

10 April 2025 6,999 2 View

How do I calculate Reaction Coordinate?

How do I calculate the Reaction Coordinate values in axis-x (an equation)? Example in the next image:

04 April 2024 928 0 View

Optimization, energy and frequency from cluster FexCoyNiz (x+y+z = 38) using DFT?

I have clusters of 38 FeCoNi atoms that were previously optimized using the Gupta semiempirical potential. I would like to perform a reoptimization, energy calculations, and frequency calculations...

24 January 2024 2,400 4 View

ClusterWebLab - a web tool for visualizing, generating, and optimizing molecular structures

Hello Scientific Community! 👋 I'd like to share my latest project with you: ClusterWebLab 🧪 - a web tool for visualizing, generating, and optimizing molecular structures. 🔬 What can you do with...

01 January 1970 9,377 2 View