hi, how two stack two crystal structures (two cif ducments)in one project?
@quantumguruji4 күн бұрын
@@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.
@liliu74424 күн бұрын
@@quantumguruji Thank you! I found the layer function with your help, and can support three layers
@user-bq5nv9zh8p7 күн бұрын
Sir, could you please make videos on pNLMOs / pNBOs or share smth relating to them, how to generate and all
@ShirleyHarris-t5i7 күн бұрын
Stephania Circle
@sakmyani8 күн бұрын
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?
@quantumguruji8 күн бұрын
@@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.
@pavan81409 күн бұрын
Yes sir i have received. Thank you for quick response
@pavan81409 күн бұрын
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
@quantumguruji9 күн бұрын
For making structures you need to know about molecular modeling. You can follow this tutorial kzbin.info/www/bejne/gV7OZYxuaZqqhaMsi=VQi2JwpQgVhWe6Da Other than this you can follow another tutorial kzbin.info/www/bejne/a6Sag2agjLmKhqMsi=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 [email protected]
@pavan81409 күн бұрын
Sir i am considering optimized ccdc structure as my in put to make complex i am getting difficulty in making 3 molecule complex.
@quantumguruji9 күн бұрын
@@pavan8140 better design from scratch (from beginning)
@varukolumahipal133011 күн бұрын
Hiii sir could you help me howvto run NTO studies in gaussian software
@quantumguruji11 күн бұрын
@@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.
@varukolumahipal133011 күн бұрын
Sir could you help me how to run NTO caluculations in gaussian09...... I have tried many times but i couldn't run please guide me
@quantumguruji11 күн бұрын
@@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.
@haceab12 күн бұрын
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
@quantumguruji11 күн бұрын
@@haceab I would suggest you to watch all of my videos from the beginning, specially from the materials studio playlist "Introduction to materials studio".
@haceab11 күн бұрын
@@quantumguruji Thank you for your prompt response, I am already watching that series
@Pocso-muhammed-nabi13 күн бұрын
Voice & pronunciation is not good..talking like from inside a steel pot
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 🙏
@quantumguruji14 күн бұрын
The basic steps will be the same. For detailed lectures, you can try to join our membership. Just click on "JOIN".
@Axluigi14 күн бұрын
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?
@quantumguruji14 күн бұрын
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
Thank you so much @quantumguruji for your fast response .
@quantumguruji19 күн бұрын
To join click on the link kzbin.info/door/9Gm1WdPHM-ExyyEL7JH2xQjoin
@Brewer9284819 күн бұрын
On some Pc's its can do crash or even blue screen
@quantumguruji19 күн бұрын
@@Brewer92848 no, it will increase virtual ram, which will enhance the system performance
@averroesacademy932719 күн бұрын
No join option dear I am from Pakistan I follow you and learn a lot about dft
@quantumguruji19 күн бұрын
Even near to each video there will be a menu to join. You can proceed with that. Let me know if you have any issues.
@quantumguruji19 күн бұрын
kzbin.info/door/9Gm1WdPHM-ExyyEL7JH2xQjoin
@quantumguruji19 күн бұрын
Watch full video Here kzbin.info/www/bejne/bJe2haevoLtqhMk
@amitramchiary319119 күн бұрын
Make a full video about this topic.
@quantumguruji19 күн бұрын
Coming soon, keep watching.
@quantumguruji19 күн бұрын
kzbin.info/www/bejne/bJe2haevoLtqhMk
@BinoyKSaha20 күн бұрын
In the title you have written Gen as well as GenECP. However, you have only discussed about the GEN not GenECP. WHat's about Gen ECP?
@quantumguruji19 күн бұрын
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.
@profhouda372522 күн бұрын
@quantumguruji Sir Can you explain to us more that how we can use phono3py compile with Castep to calculate thermal conductivity please
Can we use IRC for heterogeneous catalytic mechanisms?
@quantumguruji25 күн бұрын
@@pkpb8133 yes, you can.
@silmirahmaamelia597927 күн бұрын
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
@sarojsharma-b4jАй бұрын
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.
@quantumgurujiАй бұрын
@@sarojsharma-b4j it's alright
@notalkjustwatch6488Ай бұрын
How to calculate electron phonon interaction coefficient from castep?
@BinoyKSahaАй бұрын
Is it OK to do NBO analysis on a single point energy calculated structure which has been obtained directly from a single crystal X-ray structure?
@quantumgurujiАй бұрын
@@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.
@girjabaghel7899Ай бұрын
I subscribe to your KZbin channel sir
@girjabaghel7899Ай бұрын
Sir ji I am simple chemistry teacher
@girjabaghel7899Ай бұрын
Sir ji please send your mobile number request
@girjabaghel7899Ай бұрын
Nice sir
@user-rg3ky9zu9xАй бұрын
could you please give a tutorial how to build a multilayer thin film and and calculate the optical properties of it?
@user-rg3ky9zu9xАй бұрын
Please, can you give a tutorial how to build a multilayer thin film
@quantumgurujiАй бұрын
kzbin.info/www/bejne/kHe6hXqdr7p2o5o
@user-rg3ky9zu9xАй бұрын
Please, can you give a tutorial how to build a multilayer thin film?
@quantumgurujiАй бұрын
@@user-rg3ky9zu9x kzbin.info/www/bejne/kHe6hXqdr7p2o5osi=hkwW-7074Z8vVDtH It may give you an idea.
@sarojsharma-b4jАй бұрын
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 ??
@quantumgurujiАй бұрын
@@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.
@majidraza346Ай бұрын
Thanks sir
@sarojsharma-b4jАй бұрын
Sir how to calculate ELF using gaussian optimization >?
@quantumgurujiАй бұрын
@@sarojsharma-b4j ELF is not available in Gaussian, you can use multiwfn
@akhtamamonov2970Ай бұрын
Thank you sir! How we can access to use of Gausssian 16 Revisian B.01.wind64? Do you have an idea on the issue?
@quantumgurujiАй бұрын
@@akhtamamonov2970 you can purchase that
@user-bv7co7py8nАй бұрын
Good morning can you please tell me the main difference of b3lyp and mo6-2x and which functional is best
@quantumgurujiАй бұрын
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.
@user-bv7co7py8nАй бұрын
@@quantumguruji thanks alot sir
@sabrinhermi3386Ай бұрын
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
@allthingsexploredАй бұрын
Gaussian has inbuilt NBO 3.0, you can use that...pop=nbo
@sabrinhermi3386Ай бұрын
@@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?
@quantumgurujiАй бұрын
@@sabrinhermi3386 do a single point calculation using Gaussian using ... pop=nbo
@sabrinhermi3386Ай бұрын
@@quantumguruji I did, I watched your video, but I want to draw the orbitals to see it. Is there a free software, please?
@quantumgurujiАй бұрын
@@sabrinhermi3386 avogadro
@harishabibi6324Ай бұрын
Hello Sir, can you please help me, how we can calculate lattice thermal conductivity after phonon calculations by CASTEP,
@quantumgurujiАй бұрын
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.
@profhouda3725Ай бұрын
@@quantumguruji Sir Can you explain to us more that how we can use phono3py compile with Castep to calculate thermal conductivity please
@israelekoro8617Ай бұрын
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
@quantumgurujiАй бұрын
@@israelekoro8617 analyse the output file properly
@allthingsexploredАй бұрын
Check your input Structure.
@ytkingkhan7Ай бұрын
Where is total energy ??
@allthingsexploredАй бұрын
In output file
@abhishekranamagar5008Ай бұрын
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
@israelekoro8617Ай бұрын
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.
@israelekoro8617Ай бұрын
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
@quantumgurujiАй бұрын
@@israelekoro8617 The problem is in your input structure. You can design your input molecule properly. This error is due to poor input structure.
@israelekoro8617Ай бұрын
@@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
@quantumgurujiАй бұрын
@@israelekoro8617 you didn't draw well
@quantumgurujiАй бұрын
@@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
@israelekoro8617Ай бұрын
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.”