Exchange-Correlation Functionals [Explained for Beginners]
The Kohn-Sham approach in density functional theory (DFT) is a true game-changer in tackling the intricate many-body problems of quantum mechanics. By introducing…
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Tag: computational chemistry
Why is chemical accuracy defined as 1 kcal/mol? [SOLVED]
In the field of computational chemistry, the term “chemical accuracy” refers to the ability to calculate thermochemical quantities like enthalpies of formation to…
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RIPER Tools for TURBOMOLE
Introducing RIPER-Tools: Your Ultimate DFT Calculation Assistant In the realm of computational chemistry and materials science, precision and efficiency are paramount. Researchers engaged…
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How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
TURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…
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How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]
In this post, I am going to show you guys how to read the atomic coordinates in the .XYZ file format using Python…
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Decoding Binding Energy, Cohesive Energy, and Formation Energy in First Principles Calculations
First-principles calculations, also known as ab initio calculations, are indispensable tools in understanding the properties and behavior of materials at the atomic and…
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Calculating Adsorption Energy with DFT
Today I’m going to show you how to calculate the adsorption energy of a molecule adsorbed on a surface. Adsorption energy is a…
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Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg
Jmol is an open-source Java viewer for chemical structures in 3D. It is a useful tool for computational material scientists, chemists, and biologists to visualize and…
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