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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Category: Quantum Chemistry
Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
Poster ICQC 2023 – Efficient Simulation of High Harmonic Generation Using Gaussian Basis Functions
Poster Download PDF Extras Check out this video of the electron dynamics of tetraphenylporphyrins, made possible with this work Flash Presentation …
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RT-TDDFT Implementation with Gaussian Orbitals [Research Summary]
Introduction Real-time time-dependent density functional theory (RT-TDDFT) [1] is a powerful tool for investigating time-dependent responses and electronic dynamics of molecules and materials.…
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Investigating the Properties of ZnS and ZnS Nanoclusters with DFT+ U Method [Research Summary]
Back in 2019, I published a research article in Physical Review B [1] that delved into the structural and electronic properties of bulk…
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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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How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]
If you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…
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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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How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻
In this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…
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List of freely available molecular or crystal structure visualization software
When I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…
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