## 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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# BragitOff.com

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## How to solve SCF convergence issues when running a DFT/HF calculation❓🤔 [SOLVED]

## Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

## How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻

## Numerical Methods for Root Finding – with Python code

## List of freely available molecular or crystal structure visualization software

## What are the approximations in Kohn-Sham DFT?

## How to install PySCF on UBUNTU or MacOSX?

## A quick introduction to Density Functional Theory

## What is the difference between DFT and Hartree-Fock method?

## A poem/song on High Harmonic Generation

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Mar

If you’re running an electronic structure calculation like density functional theory (DFT) or Hartree Fock (HF), one of the most frustrating problems you…

Read MoreJmol 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…

Read MoreIn this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…

Read MoreFinding the roots of an equation, also known as solving for the zeroes, is a fundamental problem in mathematics. There are many different…

Read MoreWhen I first got into density functional theory (DFT) calculations (in 2017), the first crystal structure visualizer I used was BURAI (which is…

Read MoreIn Kohn-Sham density functional theory (KS-DFT), the ground state electron density is described using a single mathematical determinant, which leads to a set…

Read MorePySCF (Python-based Simulations of Chemistry Framework) is a free and open-source computational chemistry software package written in Python. It can be used for…

Read MoreDensity functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry, and materials science to investigate the electronic structure…

Read MoreDensity Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…

Read MoreHigh harmonic generation (HHG) is a nonlinear optical process in which high-frequency light is generated by the interaction of a strong laser field…

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