I am excited to announce the launch of my very own RU-vid Channel dedicated to serving the Science and Chemistry Community. On this platform, I aim to provide valuable insights into Computational Chemistry and related subjects.
Your support and encouragement are paramount to the success of this endeavor. I kindly request you to subscribe to my channel and be a part of this educational journey. Your subscriptions, likes, shares, and comments are invaluable in helping me nurture and expand this community.
Together, let's foster a thriving community of learners and enthusiasts. Your contribution is sincerely appreciated, and I extend my heartfelt gratitude to each one of you.
If you have found my content helpful, consider making a small contribution to support my work. www.paypal.me/baskaransambath razorpay.me/@sambathbaskaran
Thank you for being a part of this exciting venture!
Great Video Sir. So far so good. However, I have one doubt. How do I get the quantitative magnitude of the potential at any point on the surface? To make my question clearer, we can qualitatively understand, which atom has positive and negative potential. However, is there any way to accurately determine the magnitude of potential over any point on the created ESP surface? Thanks in advance. Looking forward to more informative videos like this from you.
Thank you for your helpful video. But the "bader-lnx" file is corrupted...., can you please check it? "drive.google.com/file/d/1DCtEjmE-61TiBo67tgPtOYXHMCfnTZCY/view"
Thank you, Dr. Sambath Baskaran, for your video. I have three questions: 1. After performing structure and frequency optimization, is it necessary to calculate the energy again in Gaussian to obtain the energy and related corrections? 2. If I want to achieve higher precision and accuracy for the Gibbs free energy change, should I change the basis set selected for the calculations? Do you have any recommendations for basis sets (P.S. I am only using a personal computer)? 3. I want to calculate a reaction system in a solution. When performing structure and frequency optimization calculations and energy calculations, is it necessary to include the solvent condition? I look forward to your reply. Thank you very much!
I have two stable conformal. I want to calculate standard Gibbs free energy. I did only the potential energy surface of a molecule. I need relative standard Gibbs free energy for these two structures. what can I do
could you please explain how to plot the average bond distance as a function of time step between two atoms. like I have more pairs of X and Y atoms in my unit cell and I want to plot the average distance between X and Y as a function of time step. Any helpful explanation is greatly appreciated.
Hello, thank you very much for the video, it has been very helpful. I have a question, how do we add the Fermi Energy level (red line) as shown in your final graph? Also, would you happen to know how to create the graph also in GNUPlot? Thank you very much
Hello SIr. I want to relax the system (surface of ZnO and molecules on the surface). First, we do simple relaxiation (ISIF=2) of the surface and then place the molecule on on the relaxed surface. Finally, we can relax only molecule over the surface ( during relaxation, we fixed the atoms of the surface and only relax the molecule ( this method is correct
First relax bulk structure with ISIF=3, then cleve the surface ( your desired plane). Then fix the some bottom layers, above some layer free to relax ( use ISIF=2) to optimization, after geometry optimization, use this CONTCAR further adsorption studies
please guide me . I am confused about it. for optimization, and relaxation of CO2-adsorb surface, we use IBRION =2 or 5. I dont want to calculate vibrational frequency. I want to calculate adsorb-energy of the CO2. I have already optimized the surface. now i placed the molecules over the optimized surface. Now for CO2-adsorbed-surface, we fixed the all atoms of the surface and allow to relax the molecules . Please tell me which tags in the incar file should i used for molecule relaxation over the surface
Thank you for your informative channel. Although the videos are important, as you know, VASP and Gaussian are not affordable for everyone. Could you redo the videos using the Quantum ESPRESSO code, please? I would highly appreciate that.
NO! There is a way to apply color to atoms and half bond while drawing. How can I do this. I have been doing it for years and now I can't. The same time I am drawing , not afterwards.
f- and f+ find in first tutorial are nucleophilick and electrophilik aatack or not. I solitudely request you why is second tutorial seperately necessary for electro and nucleophilik aatack
Please how do I solve this error in my gaussian calculation "Severe Error message #2070 The processing of the last link ended abnormally. All processing has been aborted.”
Thank you for very useful video! Then I have a question. Is it possible to calculate the imaginary part of the complex dielectric constant using TD DFT calculations?
Spin multiplicity 1 means, there no unpaired electron , so u can’t get spin density’s. In order to get spin density, you need least one unpaired electron, in triplet state, the spin multiplicity is 3, now you will get one unpaired electron in ir complex. If you want to how to get spin multiplicity please watch this video m.ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-50wgSR5fzdU.html
@@dbinfotech Thank you for the prompt reply explaining spin density to multiplicity value relation. Actually, my question was why do we need to do singlet and triplet for this same compound? how does a multiplicity of a compound become two types? Could you please explain? I also sent you a message on your channel, would you please have a look?
For eg: if you want phenoxide radical, just remove H atom from -OH, and change spin multiplicity to 2 and charge same 0. Now you will get Phenoxide radical. I have several videos on spin multiplicity and radical system calculations. ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-UgCeX0jrvzk.htmlsi=V7K8081YQXpYxvcO ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-XhHLWSfvXIA.htmlsi=WUQNbFKokFnoUCyU
