## 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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# Category: Quantum Chemistry

## 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👨💻

## 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?

## CrysX DEMO: DFT based Embedding

## BIOVIA Conference 2022 Poster – Wavefunction-in-DFT Embedding for Molecular and Periodic Systems

Posts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.

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 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 MoreThis is an online interactive demo of various density functional theory (DFT) based embedding techniques like Frozen Density Embedding and Projection-based Embedding. It…

Read MoreVideo Presentation I hope you’re enjoying my poster. If you have any questions regarding my work then you can ping me via any…

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