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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 24, 20232 min read
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...
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Jul 17, 20231 min read
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...
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Jun 14, 20233 min read
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...
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May 31, 20235 min read
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...
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Feb 19, 20234 min read
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....
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Feb 1, 20232 min read
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...
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