Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!

Aug 25, 20232 min

Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

Jul 18, 20231 min

High-throughput Computational Modeling Toolkits (continue to update)

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Jun 15, 20233 min

Compile VASPsol codes into VASP

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

Jun 1, 20235 min

Transition State search using CI-NEB by VASP-VTST

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...

Feb 19, 20234 min

Tutorial on installing Alamode on a Linux Machine

Introduction ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids....

Feb 1, 20232 min

Fix Gaussian Error Messages (Continuous update)

Gaussian (v.03, 09, 16) is a popular computational chemistry software for quantum chemical calculations. Despite its many benefits, users...