Basic Introduction to Density Functional Theory (DFT), Ab Initio Methods, and Hybrid Functionals
Introduction In the realm of computational chemistry and materials science, understanding the electronic structure of systems…
Resuming Gaussian Calculations: Strategies for Recovering Interrupted Runs
Gaussian jobs generate large amounts of intermediate data that are too enormous for checkpoint files to…
Exploring the Frontier: Journals in Computational Chemistry
In computational chemistry, there are several reputable journals where researchers can publish their work. Here are…
Build a Low-cost Efficient PC for Computational Chemistry
Intel Core i3, 12100 quad-core CPU, 16 GB RAM, 240 GB SSD storage (Under 25000 INR…
Computational Chemistry vs Computational Resources
Ab initio calculations, which are quantum mechanical calculations performed without any experimentally determined input, require significant…
Dispersion Correction (DFT-D) in Gaussian (g16)
Density functional theory (DFT) has been a popular method for electronic structure calculations in computational…
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