Quantum Chemistry Archives - Page 2 of 5

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

DFT Quantum ChemistryMar 13, 2023Mar 13, 2023 Manas Sharma

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

Creating Molecular Animations as Movies or GIFS using Jmol and FFmpeg

Quantum ChemistryMar 5, 2023Apr 7, 2023 Manas Sharma

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…

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

PySCFMar 4, 2023Mar 5, 2023 Manas Sharma

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

List of freely available molecular or crystal structure visualization software

DFT Quantum ChemistryDec 9, 2022May 12, 2023 Manas Sharma

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

What are the approximations in Kohn-Sham DFT?

DFT Quantum ChemistryDec 3, 2022Jan 17, 2023 Manas Sharma

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

How to install PySCF on UBUNTU or MacOSX?

DFT PySCF Quantum ChemistryDec 2, 2022Jan 17, 2023 Manas Sharma

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

A quick introduction to Density Functional Theory

DFT Quantum ChemistryDec 2, 2022Mar 16, 2023 Manas Sharma

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

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

DFT Quantum ChemistryDec 2, 2022Dec 3, 2022 Manas Sharma

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

CrysX DEMO: DFT based Embedding

DFT PySCF Quantum ChemistryNov 30, 2022Aug 23, 2023 Manas Sharma

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