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@@aarzoosaharan1655 increase the stepsize. Try this irc=(calcall, maxpoints=30, stepsize=5, ReCorrect=Never, MaxCycle=100) functional/basis set

@@gopendramuduli6622 just add EmpiricalDispersion=GD3BJ

@@muhammadwaseem8040 create a super cell and perform geometry optimization followed by band structure cal.

@@isaacagyekum3956 chemistjhaa@gmail.com

@@aeshasiddiqua I suggest you to use desktop rather than a personal laptop. The same configuration desktop with more memory work.

@@quantumguruji thank you sir

@@孜涵 that's convention

@@minahilishtiaq4353 you can create a slab and use PBC(periodic boundary conditions) to calculate HER or another way is just take a oligomer/super cell and treat as a molecule and study HER.

@@soumyadarshikhatoi1079 Replied to your email. Check your inbox 📥.

It's not freeware...it's a commercial software package..you need to purchase it...

@@bahire890 Use this keyword EmpiricalDispersion=GD3BJ

@@quantumguruji ok sir thank you 🙏

@@vinitraj8993design all compounds seperately and use amorphous cell tool to combine all together. Or simply make a supercell and put all molecules together.

Thank you for kind reply. All 18 structure are same of one compound. I ​want tomake all in one simulation box to perform md simulation for investigation pi pi and hydrogen interaction to form self nano assembly. MD will to be run fo 100ns appro. Please suggest me now@@quantumguruji

@@aeshasiddiqua you can do, but there should chemical rational.

@@quantumguruji thank you sir. Is there any theory available to understand a feasible chemical ratio?

@@aeshasiddiqua I think there are some software available in mechanical engineering area, which can predict alloy, materials with mixture of atoms etc., do some literature survey.

@@quantumguruji Thank you for the guidance sir.

@@satishsinghal101 You are absolutely right, for stability of an alloy you need to perform phonon (dynamic stability) and MD (thermodynamic stability) calculations

@@LunaCartay if you have done calculations using HPC then .chk file will not open directly....in that case you need to convert your .chk file to .fchk or formchk file

@@quantumguruji Thank you!

@@quantumguruji Done the conversion, I can see my system now, but the "new cube" option is still grayed. Any ideas ? (I tried .fchk from a geometric optimization and a .fchk from a frequency calculations, I always do both seperatly).

@@muhammadsherazkhan2903 just put the Hubbard parameter and run the job without selecting polarization

@@sheheerairfan841 if possible export ELF file on .CSV format, only then you will be able to plot it using origin or ms Excel

@@quantumguruji but how can I export file in CSV format

It's rectified now. Thanks for pointing out that.

What's the exact error? Try using something similar to this: #p PBE1PBE/6-31G(d) PBC=3 Freq KPoints=automatic PBC=3: This indicates a 3D periodic boundary condition. FREQ: This keyword tells Gaussian to calculate vibrational frequencies for the system. KPoints=automatic: Automatically selects an appropriate k-point grid for the system. This can be modified if you need more control over the density of the k-point sampling.

Typically, the interaction between bonding and antibonding orbitals (n → σ*, π → π*, etc.) leads to stabilization, with bonding orbitals serving as donors and antibonding orbitals as acceptors. However, when you observe a transition from one antibonding orbital (filled) to another antibonding orbital (empty) giving a higher stabilization energy than a transition from bonding to antibonding, this can be unusual but not impossible. This could occur due to strong orbital overlap, higher polarization, or other specific characteristics of the molecular orbitals involved. Generally, the higher stabilization energy should be regarded as the most significant, irrespective of whether it involves antibonding to antibonding or bonding to antibonding interactions. The highest stabilization energy represents the most effective donor-acceptor interaction. Therefore, in this case, the transition between antibonding orbitals yielding the higher stabilization energy would be considered more stabilizing. Hope it may help you.

@@quantumguruji Thank you, Does this mean I should indicate the antibonding orbital to antibonding orbital transitn in my results table?

@@israelekoro8617 yes

E (cohesive) =(Eatom-Ecrystal)/N, Ecrystal is the total energy of the solid (or crystal), Eatom is the total energy of the isolated atoms that make up the crystal and N is the number of atoms in the unit cell (or the number of formula units if it's a molecular crystal). The cohesive energy (also called cohesion energy) of a solid is the energy required to disassemble a crystal into its constituent atoms at rest, at infinite separation. It's a measure of the binding strength between the atoms in the solid. ​

@@simpas1975 for exact answer I need to analyse the output file as well the band structure and DOS. But for the time being I can guess, in the case of doping, defects, topological insulators etc. you may observe this kind of situation. Hope it may be helpful.

@@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 ruclips.net/video/K-k4Y845wOA/видео.htmlsi=VQi2JwpQgVhWe6Da Other than this you can follow another tutorial ruclips.net/video/5s7R3jWTWPA/видео.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

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 chemistjhaa@gmail.com

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 ruclips.net/channel/UC9Gm1WdPHM-ExyyEL7JH2xQjoin

@@ChrisEmmanuel-d7i chemistjhaa@gmail.com

Thank you so much @quantumguruji for your fast response .