@@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.

@@quantumguruji Thank you! I found the layer function with your help, and can support three layers

@@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.

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]

Sir i am considering optimized ccdc structure as my in put to make complex i am getting difficulty in making 3 molecule complex.

@@pavan8140 better design from scratch (from beginning)

@@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.

@@haceab I would suggest you to watch all of my videos from the beginning, specially from the materials studio playlist "Introduction to materials studio".

@@quantumguruji Thank you for your prompt response, I am already watching that series

@@l.h.tluangivanchhawngtluan564 [email protected]

The basic steps will be the same. For detailed lectures, you can try to join our membership. Just click on "JOIN".

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

forms.gle/LMr6nktDrZTdAiuh9 kzbin.info/door/9Gm1WdPHM-ExyyEL7JH2xQjoin

@@user-kk1ly7rj6n [email protected]

Thank you so much @quantumguruji for your fast response .

@@Brewer92848 no, it will increase virtual ram, which will enhance the system performance

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.

kzbin.info/door/9Gm1WdPHM-ExyyEL7JH2xQjoin

Coming soon, keep watching.

kzbin.info/www/bejne/bJe2haevoLtqhMk

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.

Some videos are available on KZbin.

@@girjabaghel7899 ??

@@girjabaghel7899 [email protected]

@@pkpb8133 yes, you can.

@@sarojsharma-b4j it's alright

@@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 ji I am simple chemistry teacher

Sir ji please send your mobile number request

kzbin.info/www/bejne/kHe6hXqdr7p2o5o

@@user-rg3ky9zu9x kzbin.info/www/bejne/kHe6hXqdr7p2o5osi=hkwW-7074Z8vVDtH It may give you an idea.

@@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.

@@sarojsharma-b4j ELF is not available in Gaussian, you can use multiwfn

@@akhtamamonov2970 you can purchase that

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.

@@quantumguruji thanks alot sir

Gaussian has inbuilt NBO 3.0, you can use that...pop=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?

@@sabrinhermi3386 do a single point calculation using Gaussian using ... pop=nbo

@@quantumguruji I did, I watched your video, but I want to draw the orbitals to see it. Is there a free software, please?

@@sabrinhermi3386 avogadro

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.

@@quantumguruji Sir Can you explain to us more that how we can use phono3py compile with Castep to calculate thermal conductivity please

@@israelekoro8617 analyse the output file properly

In output file

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

@@israelekoro8617 The problem is in your input structure. You can design your input molecule properly. This error is due to poor input structure.

@@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

@@israelekoro8617 you didn't draw well

@@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