How to compute the kinetic energy density on grid points using PySCF? [TUTORIAL]
In this blog post, I will show you guys how to calculate the kinetic energy density at the grid points and therefore the…
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Category: PySCF
Posts and tutorials related to PySCF quantum chemistry program based on Python
How to calculate and plot molecular orbitals from a DFT/HF calculation using PySCF❓🤔 | TUTORIAL👨💻
In this tutorial, I will show you guys how to calculate and plot molecular orbtials (MO) after density functional theory (DFT) or Hartree-Fock…
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How to install PySCF on UBUNTU or MacOSX?
PySCF (Python-based Simulations of Chemistry Framework) is a free and open-source computational chemistry software package written in Python. It can be used for…
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CrysX DEMO: DFT based Embedding
This is an online interactive demo of various density functional theory (DFT) based embedding techniques like Frozen Density Embedding and Projection-based Embedding. It…
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