Welcome to our RU-vid channel! Here, we will provide tutorials on using Materials Studio and Gaussian for theoretical calculations in computational materials science. Our videos will cover various topics, including how to set up and run electronic structure calculations, optimize crystal structures, and simulate the behavior of materials under different conditions. We will also discuss different features of Materials Studio and Gaussian and how they can be used together to gain a deeper understanding of materials at the atomic and molecular levels. Whether you're a student, researcher, or industry professional, our videos will provide valuable insights into the power of computational materials science and how it can be used to advance the field. So, stay tuned, and subscribe to our channel for the latest updates!
@@liliu7442 you can only stack two crystals with similar crystallographic details else not. For this you can make layers with two or more different structures.
In calculation I am getting this "Can't create job for the server: DMol3, This computer was unable to communicate with the computer providing the server." can you help?
@@sakmyani this will come when you have submitted a calculations and all of your processors are consumed during calculations and it get slow down even it can't communicate with the calculation submitted in your system local server. What you can do is just wait for some time to get this calculation over. Or you can abort the calculation and resubmit with less no. Of processors...at least keep 1-2 processors unused ...for normal use.
Thank you sir for sharing free energy calculation. It’s very helpful. May i ask you how to make this complexes? I mean before starting the Ts calculation
For making structures you need to know about molecular modeling. You can follow this tutorial ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-K-k4Y845wOA.htmlsi=VQi2JwpQgVhWe6Da Other than this you can follow another tutorial ru-vid.com/video/%D0%B2%D0%B8%D0%B4%D0%B5%D0%BE-5s7R3jWTWPA.htmlsi=L2POwZeS4gYk_xsu If still you have doubts, you can take the membership of my channel and you will get the full (2hrs) tutorials on these topics. There will be a join menu just click there to get the membership. Or you can contact me on chemistjhaa@gmail.com
@@varukolumahipal1330Pop=(NTO,SaveNTO) NTOs are generated when the Pop=NTO option is specified. The Pop=SaveNTO option tells Gaussian to replace the ground state orbitals normally in the checkpoint file with the computed NTOs.
@@varukolumahipal1330 Pop=(NTO,SaveNTO) NTOs are generated when the Pop=NTO option is specified. The Pop=SaveNTO option tells Gaussian to replace the ground state orbitals normally in the checkpoint file with the computed NTOs.
Guru Ji, I am also from Pakistan and I working on synthesis of COFs for H2 production. I am at 0 level I know nothing about DFT and such simulations, this membership will help me to learn. Moreover, If I encounter any problem during the learning will you help to solve it? Looking for your response, thank you
@@haceab I would suggest you to watch all of my videos from the beginning, specially from the materials studio playlist "Introduction to materials studio".
Please could you make a full video on how to design AA, AB and ABC stacking in covalent organic frameworks! Please share your feedback on this topic. Thanks 🙏
I am working with metal complexes and besides the problems with the stability of the wave function I have problems with the value of S2A, in some cases, trying to calculate a doublet, I get a value of S2A=4.4... Stable=opt does not work to remove the spin contamination, any recommendations?
Spin contamination is the artificial mixing of different electronic states. 4.4 value is really unusual. I think S^2 eigenvalues for doublet should be around 0.75 Use can try these steps to solve this issue, (1) Use better basis set-like def2-TZVP, etc. (2)Use hybrid functional instead of pure functional (3) Add spin correction using unrestricted Kohn-Sham methods or try open-shell Kohn-Sham method (4) If it still persists, it may be an issue with the single reference method, in such cases, you can try multi-reference methods such as CASSCF. Also, try these keywords. SCF=QC SCF=XQC SCF=NoVarAcc
@quantumguruji I sincere appreciate your time and energy you put down in order to make these great and awesome videos for easy comprehension. Pls how can I contact you directly I have some couples of problems I have been encountering for a while in my Thesis, please I will be needing your guide on this if you don't mind. Thank you
Hello Sir! The GENECP keyword is similar to GEN but is specifically used when you want to include both a custom basis set and effective core potentials (ECPs) for heavy atoms. Use GEN if you are defining a custom basis set without ECPs. Use GENECP if your custom basis set includes ECPs for heavy atoms.
I facing problem when plot NCI using gnuplot. the error : gnuplot : The term 'gnuplot' is not recognized as the name of a cmdlet, function, script file, or operable program. Check the spelling of the name, or if a path was included, verify that the path is correct and try again. At line:1 char:1 + gnuplot RDGscatter.gnu + ~~~~~~~ + CategoryInfo : ObjectNotFound: (gnuplot:String) [], CommandNotFoundException + FullyQualifiedErrorId : CommandNotFoundException I already setting the path, but it still error. What should I do? Thank you
Hello sir, I directly opened the output file of the optimised molecule and did the NMR calculations. Would it be the correct way ? My NMR calculations terminated successfully.
@@BinoyKSaha Hello Sir, Yes, it is generally acceptable to perform NBO analysis on a single-point energy calculated structure derived from a single crystal X-ray structure. However, be aware that the X-ray structure may not represent the exact gas-phase geometry, which can influence the NBO results.
Sir, Do we need to open the checkpoint file of Opt+freq or Optimization file ? It seems you did Opt+freq chk file as we can see the vibrations option in the right click option ??
@@sarojsharma-b4j if you want to see MOs, ESP, etc. then you need to open .chk file...or in case you just want to see IR spectra or vibrational spectra then you can also use .out or .log file.
B3LYP and M06-2X are both hybrid exchange-correlation functionals. B3LYP is a hybrid functional that combines the Becke three-parameter exchange functional (B3) with the Lee-Yang-Parr correlation functional (LYP). It includes a 20% Hartree-Fock exchange. M06-2X is a highly parameterized functional developed by Truhlar and co-workers. It includes 54% Hartree-Fock exchange and is part of the Minnesota functionals. B3LYP: 20% HF exchange + 8% Slater LSDA exchange + 72% B88 GGA exchange + 19% VWN1RPA LSDA correlation + 81% LYP GGA correlation (Global Hybrid Generalized Gradient Approximation) M06-2X: 29-parameter functional with 54% HF exchange by Zhao and Truhlar (Global Hybrid Meta-Generalized Gradient Approximation) Both of the functionals are good and have their own importance. The selection of functional depends on what type of molecules you are dealing with and the benchmark data. For example: General Organic Chemistry: B3LYP is often a good choice due to its balance of accuracy and efficiency. Non-Covalent Interactions and Dispersion: M06-2X is preferred because it better accounts for dispersion forces and weak interactions. Transition States and Kinetics: M06-2X typically performs better for barrier heights and transition state energies. Transition Metal Complexes: M06-2X is often more reliable for systems involving transition metals and complex electronic structures. Generally, we benchmark functionals against high-level ab initio calculations or experimental data for a specific type of system or property to determine the best functional for your particular case.
Can you please make a video on how to draw the Natural Bond Orbitals (NBO) for people who font have license nor how to pay for it?-A free way how to draw NBO
@@allthingsexplored Yes I have the output file, but I wish to draw the orbitals to see them, but I cant find a free way? Is there a free software, please?
After performing phonon calculations in CASTEP, you can calculate lattice thermal conductivity using the Boltzmann Transport Equation (BTE). Extract phonon frequencies, group velocities, and lifetimes, then use a post-processing tool like Phono3py, which interfaces with CASTEP, to compute the thermal conductivity considering phonon-phonon interactions.
Please I discovered that after doing geometry optimization on a molecule it does not display C=S double bond. It rather shows as a single bond in the optimized output file
I tried to optimizd a molecule and a severe error 2070 arrived which was solved but making the memory 1024Mb and shared processor to 1 but while calculating the frequency i had a problem with negative frequency and when i tried to recalculating frequency to manual displacement of 1 the same error arrived again and it wont be solved even by changing the memory and processor and now i dont know what to do can anyone help me
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.
I already performed opt+freq calculation on the molecule. In an attempt to perform single point energy calculations for NBO, I got the above error message
@@quantumguruji please explain. I don't understand what you mean by poor input structure. Is it in terms of basis set? Geometry optimization? Or didn't I draw it well? I was able to do geometry optimization and frequency successfully and got HOMO and LUMO values. I have issues with single point calculations
@@israelekoro8617since you have already optimized the geometry and also performed frequency calculations so there should not be any issue in just single point calculation....check your input geometry and parameters
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.”