UT theoretical chemistry code forum

Dear List, I have been working with dissociation of methane on Ni(111) with VASP as my DFT code in conjunction with your scripts. Recently, I made a plot of the electron density difference plot (EDD) with your scripts (am a Newbie in this field). As a first test, I made an EDD plot of the He2 [dihel...

Thank you verymuch Prof.Henkelman for your comments and new infos on it. I have looked at the figures on that paper, which is well decribed the SD and NEB relations. As a newbies comment: sometime we need actual path [ie a lot of points on the path] in otherwords if we do vibrational anlaysis along ...

Dear All, I work with a reaction path searching for the CH4 adsorption on Ni(111) surface, where CH4 is free to move and Ni slab is fixed. I have been used CI-NEB method from VTST tools with VASP and found a transition state[TS], then I like to perform a reaction path following by using a steepest d...