@@israelekoro8617 coming soon

@@lalitasharma6687 I used Gaussian

@@nitika652 what's the exact problem?

Follow this tutorial of mine kzbin.info/www/bejne/oH_Hcq2PoqqJrKMsi=84MVAsr4zA6a4BF1

@@kalsoomliaquat9247 use movement tools in materials studio

@@materiallycondensed in 6-31G there is no polarization function while in 6-31G(d,p), polarization function is added .....watch all parts of the tutorial on Basis set....

State-specific solvation of the vertical excitation. Two approaches are available for this kind of calculation: Corrected linear-response and External Iteration. Corrected linear-response and External Iteration: SCRF=(Solvent=Ethanol,CorrectedLR) External Iteration: For the External Iteration approach, two job steps are required: first, the ground state calculation is done, specifying the NonEquilibrium=Save option, in order to store the information about non-equilibrium solvation based on the ground state. Second, the actual state-specific calculation is done, reading in the necessary information for non-equilibrium solvation using NonEquilibrium=Read option, and specifying the checkpoint file from Step 1. # B3LYP/6-31+G(d,p) SCRF=(Solvent=Ethanol,NonEquilibrium=Save) Geom=Check Guess=Read # B3LYP/6-31+G(d,p) TD(NStates=6,Root=1) Geom=Check Guess=Read SCRF (Solvent=Ethanol,ExternalIteration,NonEquilibrium=Read) Further reading: pubs.acs.org/doi/10.1021/acs.jctc.1c00490 gaussian.com/scrf/ www.sciencedirect.com/science/article/pii/S2210271X14000565

@ got it. Thank you

@@kusumyadav2300 you can use Orca. It's freeware.

@@AsgharHussain-tl3ue yes

@quantumguruji please upload the videos from which we can calculate the magnetic and thermoelectric properties of material via CASTEP

Please watch the video carefully....I didn't use any Irradium complexes here....and you can check the Gaussian manual for the available basis sets as well as that basis set database website.

Can you please explain for irradium how to do the optimization for dft calculation using Def2-TZVP or any basis set I am stuck in this please

@abidakarime please watch my tutorials on basis set then you will be able to rectify your issues by yourself

I already watch but not get for irradium

@abidakarime I know you will not get for Ir as it is...but you will get to know how to get it for Ir. By the way www.basissetexchange.org/ Open this link and select the specific elements (whatever is there in your molecules) and get the basis set details that you want.

@@AlkaKarn-j2h sure, Maybe by next week or ASAP you will have a video.

@@quantumguruji thank you!

@@AlkaKarn-j2h full video on COF, AA.., AB... stacking.. design....video is uploaded...check the member only videos in the playlist

@@bahire890 yes. In CASTEP and Dmol3 you can do QMD ( quantum molecular dynamics) while in Forcite Module you can perform MD. QMD is time consuming and more reliable.

@quantumguruji ok thank you 🙏

Yes, it's possible.

@@sandippaul468 you need to optimize your input structure with TS calculations and make sure it has a imaginary frequency corresponding to Cl--C--OH.

@@quantumguruji I'm new. Can you briefly explain how will I do that?

@@sandippaul468 You need to optimize your input file. Then only you can proceed further.

kzbin.info/www/bejne/aXTHd2BoqdesbdUsi=l68FDjDCjHno9b-S

@@sandippaul468 choose the ESP value properly ....try increasing it to get the maxima and decrease to get minimum value

Calculate Cohesive Energy: Use the formula: 𝐸cohesive=𝐸atom − 𝐸bulk/𝑁 Where 𝐸atom is the energy of one isolated atom, 𝐸bulk is the energy of the bulk, and 𝑁 is the number of atoms in the bulk model. Calculate Adsorption Energy: Use the formula: 𝐸adsorption=𝐸 (adsorbate+surface) − 𝐸(surface) - 𝐸(adsorbate) Use the counterpoise correction to account for BSSE when calculating adsorption energies. If applicable, include dispersion (e.g., D3 or DFT-D) to account for van der Waals interactions. kzbin.info/www/bejne/b3WpXqeZirBsqpI&ab_channel=QuantumGuruJi

@@beyadgalemendawoke6846 materials studio

@@bahire890 generally we study corrosion related things in Forcite Module (using MD) .....but remember it's not based on Monte Carlo..... Follow my corrosion related work you will be able to understand sites.google.com/view/gauravjhaa/publications

@quantumguruji thank you sir

@@artisharma3242 kzbin.info/www/bejne/d4bFY3SQrNiopassi=ztZhX2hlyVsee8Vl Watch this

@@artisharma3242 kzbin.infoAWvYNJb6ryQ?si=wuErMcgptc0WGc6C

@quantumguruji thankyou sir

@@ganeshkumar.m111 Gauss View is just a visualizer. If you have Gaussian then yes using Gauss view you can do all these calculations.

@@chemrock it's a commercial software package so you need to purchase it and sales teams should guide you for this.... [email protected] (for collaboration related queries)

@@anuragpal-u2h design seperately and use copy and paste mechanism..that's all....or in some cases you need to make layers....some tutorials are available...just have a look

can i get your mail id

The elastic constants of a material describe its response to an applied stress or, conversely, the stress required to maintain a given deformation. Both stress and strain have three tensile and three shear components, giving six components in total. The linear elastic constants form a 6 × 6 symmetric matrix, having 21 independent components, such that σi = Cij εj for small stresses, σ, and strains, ε. Any symmetry present in the structure may make some of these components equal and others may be fixed at zero. Thus, a cubic crystal has only three different symmetry elements (C11, C12 and C44), each of which represents three equal elastic constants (C11=C22=C33; C12=C23=C31; C44=C55=C66). A single strain with non-zero first and fourth components can give stresses relating to all three of these coefficients, yielding a very efficient method for obtaining elastic constants for the cubic system. A full account of the symmetry of stress, strain and elastic constants is given by Nye (1957). Properties such as the bulk modulus (response to an isotropic compression), Poisson coefficient, Lame constants, velocity of sound, elastic Debye temperature, and so forth may be computed from the values of Cij. Methods to determine the elastic constants from first principles usually involve setting either the stress or the strain to a finite value, re-optimizing any free parameters and calculating the other property (the strain or stress, respectively). By careful choosing the applied deformation, elastic constants can then be determined. However, applying a given homogeneous deformation (strain) and calculating the resulting stress usually requires far less computational effort, since the unit cell is fixed and does not require optimization. This is the method implemented in CASTEP and DMol3. There are more sophisticated methods for calculation of elastic constants from DFT calculations (for example, based on the linear response method), but they involve significant changes to the DFT code itself, rather than utilizing the output of a standard DFT calculation for a deformed unit cell. The finite strain technique has been successfully used to study the elastic properties of a range of materials including metallic systems: Al (Deyirmenjian et al., 1995), TiN (Marlo and Milman, 2000), TiB2 and MgB2 (Milman and Warren, 2001b); minerals: MgSiO3 (Karki et al., 1997b), Li2O (de Vita et al., 1992b), MgO (Karki et al., 1997a), silica polymorphs (Karki et al., 1997c), aluminum hydroxide polymorphs (Gale et al., 2001); compound semiconductors: AgGaSe2 (Karki et al., 1997d). The results of these and numerous similar studies, show that the accuracy of DFT elastic constants is typically within 10% or less of experiment. This allows prediction of elastic constants for new materials (Milman and Warren, 2001b) or for materials where experimental data do not exist (Winkler et al., 2001b); to predict elastic properties under pressure (Karki et al., 1997c) or to resolve discrepancies between contradictory experimental results (Milman and Warren, 2001a).

@@quantumguruji Let's say that the formation energy calculated from DFT and the ones calculated with the developed potential (whose training data is the DFT data) matches. And through the various energy-deformation quadratic equations for different crystal system also matches for both DFT and the potential. Then, will the empirical correlation in VRH approximation for calculation of mechanical properties like bulk modulus, elastic modulus etc... be valid? Can we report such a result in paper?

@PradeepKumarRanammd in that case you need to do the several calculations to make a library and then you can generalize. But just based on a few calculations you can't do this.

@@quantumguruji You mean several calculations for determining the elastic constants, thereby creating an elastic tensor and determining the values of mechanical properties based on those constants right?

@@chemrock contact the vendors www.3ds.com/products/biovia/materials-studio

@@sus_sus_ means it's the path for D drive ....there is no other folders... If in D drive there is a folder with the name "Gaussian" then the path will be D:Gaussian/

@@alpbay100 materials studio is a commercial software.

@@quantumguruji I asked if there was a free version in older versions. thank you very much for your answer. is there a way to use it for free that is legal?

@alpbay100 Better use Quantum Espresso..it's free

@@materiallycondensed for that you need to perform QMD (quantum molecular dynamics ) ....this temperature is just for thermodynamic properties...you need to perform QMD at 60 degree and check the geometry for phase transitions.

@@quantumguruji sir can i do it with gaussian? and is the tutorial available on your channel?

@@materiallycondensed gaussian.com/admp/

@@materiallycondensed first perform the calculations in gas phase then in solvent phase and compare the dipole moment. This will tell you the effect of solvent on the dipole moment.

@@OdiaTravellerSatya there is no shortcut dear...you need to practice the designing structures using videos and after having some designing experience you will be able to design your own lattice. In case you want a shortcut, just search for LaNiO3 pervoskite crystal structure at materials project, icsd, crystallography open database, OQMD(open quantum materials database) etc.

Watch all of the videos one by one from the beginning from "Introduction to Materials Studio" Playlist kzbin.info/aero/PLlpEYnkmgdI8vsKQSoCKwo87ZlKxjTZJL

I need help with my thesis

@@ganeshkumar.m111 you can optimize the geometry and perform frequency calculation to get minimum energy geometry followed by thermodynamic properties, electronic structure, and Vibrational spectra. You can also perform NMR, EPR, etc. First you need to decide, what's the purpose of calculation then you need to proceed.

“CR” for 1-center core pair, “LP” for 1-center valence lone pair, “BD” for 2-center bond, “BD*” for 2-center antibond, and “RY” for 1-center Rydberg (extra valence shell Rydberg), the unstarred and starred labels corresponding to Lewis and non-Lewis NBOs, respectively.

@@quantumguruji Thank you. Please can you explain Ry*(1), Ry*(2) meaning.

@@suniti2423 Check NBO Manual for more details nbo7.chem.wisc.edu/nboman.pdf

@@muhammadwaseem8040After creating super cell, process of band structure calculation will be similar as regular periodic system.

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