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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…
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Resuming Gaussian Calculations: Strategies for Recovering Interrupted Runs
Gaussian jobs generate large amounts of intermediate data that are too enormous for checkpoint files to…
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Exploring the Frontier: Journals in Computational Chemistry
In computational chemistry, there are several reputable journals where researchers can publish their work. Here are…
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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…
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Computational Chemistry vs Computational Resources
Ab initio calculations, which are quantum mechanical calculations performed without any experimentally determined input, require significant…
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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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