Nice video. great work. I have a small doubt, how to find COHP between specific atom in a material with free molecule say CO2 adsorbed on Fe decorated graphene. I want to find pCOHP for Fe atom and CO2 molecule. I couldn't understand the molecule keyword and the cohpBetween frag1 atom 2.. etc. Even if I mention CO2 atom number in molecule keyword as molecule atom 27 atom 28 and cohpbetween atom 26 frag 1, I couldn't get -pCOHP. Also the time for calculation is taking too much with 16 procs system.. any tips?

Do we used same method for d block element like irradium complex for dft calculation please explain the input file for irradium complex

Respected sir, can you please guide how to calculate vertical ionization potential (VIP), adiabatic ionization potential (AIP), vertical electron affinities (VEA), adiabatic electron affinities (AEA), electron extraction potential (EEP), hole extraction potential (HEP), hole reorganisation energy (λ+), and electron reorganisation energy (λ-) specifically, I don't know much about gaussians but after watching your video it is very easy to understand. However I can't calculate the above values

For the optimization with about 47 atoms is there any way I can reduce the waiting time? it took me 5 days to complete the optimization

Thanks Sir! Very useful info! Can you also show us how to calculate for the change in Gibb's free energy of two polymer blends (mixture of 2 polymers)? Is it possible to follow the same procedure?

I have some questions: A. Initially, when converting the XDATCAR file to PDP, we write 737 "MD Trajectories of Selected Atoms with PDP Format". Then we say 1 "(Select Atoms by Atomic Indices/Labels)". A1. Why don't we say "4 (Select Atoms by SELECTED_ATOMS_LIST File)". What happens if we say 4? A.2. After saying "1", we say "all". Why did we say "all" and not write the N Fe elements? What happens if we write them? A.3. After saying "all", we say "How many initial frames do you want to skip? [Typical value: < 1000]" Then why do we write 0? Can't we write another value? What happens if we write it? A.4. "Which frames will be used to calculate? [Typical value: <=5]" (e.g., 10 means the 1st, 11st, 21st, ... frame will be used). We say 1. Why don't we enter another number? Like 1, 11, 21. B. After creating the "MD_TRAJECTORIES.pdb" file, we need the MSD. We wrote 72 and 722 "Mean Squared Displacement Using FFT (Recommend)". B.1. Then we write 1 "Select Atoms by Atomic Indices/Labels" again. Similarly, why didn't we write 4 "(04)Select Atoms by SELECTED_ATOMS_LIST File"? If I type 4 and 3, wouldn't it be "(03) Reading Atomic Relaxations From XDATCAR File... How many initial frames do you want to skip? [Typical value: < 1000]" and then select my name? B.2. After writing "Select Atoms by Atomic Indices/Labels", we wrote N Fe. Why didn't we write the other element "Carbon, C"? What is the reason for taking the 4 N elements around Fe? Should it always be like this? Should I select in a square shape? B.3. What would happen if there were more than one Fe element?

This video is very useful, but it is impossible to understand the english.

thanks

Why we need 3 files....if we can just compute the last file named MO to calculate spin density

İf we can use just LanL2dz method for complex systems?

THANKS

I want to calculate spin density using DFT method. The structure is extracted from xrd crystal structure data...metal Y with +3 charge is connected to N and S of the ligand... I want to optimise the structure with -1 charge on the ligand...how I can do this... kindly guide

İf I can perform spin density calculation for complex using guassian if yes then how? Kindly suggest me some ideas

Where mis NGXF values

Hello sir, Once in my calculations I performed frequency calculation and It was all fine. But this time with new system I am always getting the error : Error reading item NFREE from file INCAR. Error code was IERR= 5 ... . Can you please help me with it

Thanks a lot for sharing in such a valueable way.

Thank you very much. my output cannot uploaded while i try to drug it to open at chemissian. what shal I do?

Thank you for this tutorial. Could you please make a video explaining how to prepare the input files for adsorbing the intermediates. would I need to relax OOH and how do I create the POSCAR on materials studio for example. I watched all the videos you recommended but still not sure, since OOH seems complex.

Thank you so much

amazing tutorial sir thanks for this amazing lecture series..

How did they guess those IS IM1 ....etc initially?

Sir, what if i don't know what the transition structure is?

Dear Sir, How to add pH value in gaussian calculation, please?

Dear Sir, How to add pH in gaussian calculation, please? Thank you.

Why did not you use build layers option to make structure ?

Hi, thank you for great video. I want to geometry optimization in a Non-Neutral Environment (MOF with K+ Addition) Is it Okay to use NELECT tag for making the structure neutral?

Hi, I want to do geometry optimization in a Non-Neutral Environment (MOF with K+ Addition) Is it Okay to use NELECT tag for making the system neutral?

Please could you make the crystal structure of covalent organic frameworks!

Boss from where the Bader lnx file came?

I want to bow to you sir. What an amazing human u are...! Thank you for your work

Hi, I see you do calculation vasp on KISTS super computer, I have an account but I am struggling of doing calculation vasp. Could you please make a video about doing vasp on KISTS supercomputer.

thank you for your amazing videos. u r a life saver.

Sir you made this input file from opt.log file ?

wonderfull!! very good!!

After optimization i need to calculate energy. which file i need to choose?

Thank you. Subscribed!!

Hello, I would like to ask if the Energy (eV) values for H2 and H2O are from your calculations? And are their ZPE and TΔS values experimental data? I ask because I saw in your formula that H2 = G(298.15 K) = E DFT + ZPE + TS(T).

Instead of materials studio, can we use Vesta for formation of Mono layer

very helpful

great, help me to calculate free energy for quantum espresso calculation for CO2RR

Great work.And how to get your script

Can we follow the same procedure for 2D perovskite materials as well

Great

Dear Sir, Does it contain one unpaired electron?

Thank you sir,yoou have explained for single atom for compounds how could we calculate the surface energy?

How we can find enthalpy by using guassian software??

Can you provide link to its follow up video where you create the heterostructure?

Thank you sir for this clear and nicely explained tutorial. Will you be able to provide a tutorial for HER at different pH? It will be of great help

Hi Sir, I am doing PhD in computational chemistry(DFT) using VASP. I have a few questions, so could you please provide your email ID or any other source for me to contact? It would be a great help since I am at the beginning stage of this DFT study.

Can we take Contcar from SCF calculation and then corvert it to POscar and do the next steps