Emanuel Arturo Rentería

2 Questions 3 Answers 0 Followers

Questions related from Emanuel Arturo Rentería

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 776 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 2,343 4 View