How to Make Good Quality Pictures for Publication

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[@sabrinhermi3386]

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]

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

[@sabrinhermi3386]

@@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?

[@quantumguruji]

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

[@sabrinhermi3386]

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

[@quantumguruji]

@@sabrinhermi3386 avogadro

[@user-bv7co7py8n]

Good morning can you please tell me the main difference of b3lyp and mo6-2x and which functional is best

[@quantumguruji]

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-bv7co7py8n]

@@quantumguruji thanks alot sir