Sumegha Godara

2 Questions 7 Answers 0 Followers

Questions related from Sumegha Godara

Can anybody suggest me right steps to do frequency calculation after NEB?

I completed NEB calculation for CO dissociation on metal cluster, now I want to confirm the transition state by performing the frequency calculation in VASP. I tried to run one calculation using...

08 August 2018 815 10 View

Can anyone suggest how to make transition state search calculations fast in VASP?

I am using NEB for TS search in VASP. My system contains CO adsorbed(reactant) and dissociated (product)on 55 atoms of transition metals(Pd, Ru, Co and Ni). I am using following INCAR file. SYSTEM...

04 April 2017 3,228 0 View