What is the difference between DFT and Hartree-Fock method?
Density Functional Theory (DFT) and Hartree-Fock (HF) are both methods used in computational quantum chemistry to calculate the electronic structure of atoms and…
Read MorePosts related to quantum chemistry and related computer codes like PySCF, CrysX, TURBOMOLE, Quantum ESPRESSO, etc.
Density 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…
Read MoreInteractive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…
Read MoreInteractive DEMO – Perform DFT based embedding in the cloud I hope you’re enjoying my poster. If you have any questions regarding my…
Read MoreChemical File Format Converter The following is the Web Application built using Python, Open Babel, Py3Dmol and Streamlit that allows inter-conversion between various…
Read MoreHi! It’s me, Manas Sharma. Unfortunately, I couldn’t be there in person as I didn’t get the VISA on time 🙁 Anyway, I…
Read MoreThe following is the Web Application built using Python, BSE and Streamlit that allows inter-conversion between various basis set formats used by different…
Read MoreGet a license for CALYPSO by going to this page and filling out the form. Then download the latest CALYPSO package as well…
Read MoreSo, I’ve been using Quantum ESPRESSO (QE) for a while now. And it’s relaxation (optimization) functionality as well. Now, although I had a…
Read More