UT theoretical chemistry code forum

Dear All, When one does a Cl-NEB calculation - say with 3 images - one will have 5 directories: 00, 01, 02, 03, 04. In each of these directories there will be a POSCAR file. Additionally, I understood, the OUTCARs from the end-points have to be put in the 00 and 04 directories. Will the NEB calculat...

Dear All, I am studying a molecule which adsorbs via the carboxylate group (COO) onto the Cu(110) surface. For this molecule I am trying to figure out the hybridization of the binding O atom ( sp2 or sp3 ? ). Could Bader analysis be used to determine the hybridization type ? Can the sp2 or sp3 lobes...

Dear All, Can anyone help me with an answer or a hint on what is going wrong in my calculations ? I would be really very indebted for any suggestion. I need to urgently calculate several energy barriers and I would be happy to do it with Climbing-NEB. But I got unfortunatelly stocked with this probl...

Dear All, I am trying to run an NEB calculation for a diffusion process, using the last version of the VTST code. The INCAR file I am using is : ######################################################### ISTART = 0 ICHARG = 2 ENCUT = 550 SPRING=-5 IMAGES=3 ICHAIN=0 LCLIMB=.TRUE. PREC = High ISPIN = 1...

Dear All, I am trying to calculate the Bader charges for a molecule which binds via a carboxylate (OCO) group onto a Cu (011) surface. To do this, I have first obtained the convergence for my system using VASP 5.2.2. To calculate the Bader charges I have set in my INCAR file the tags: LAECHG = TRUE ...

Dear All, I am trying to compare charge difference values WITH the numbers I obtained when doing the Bader analysis. More precisely I have adsorbed one monolayer (ML) of oxalic acid onto a Copper surface. Being interested in the charge variation upon adsorption I have calculated the charge differenc...