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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Month: July 2023
How to install TURBOMOLE (Quantum Chemistry Package) on Linux? [TUTORIAL]
TURBOMOLE is a widely used quantum chemistry software package for calculations on molecular systems. It offers a range of methods including Hartree-Fock, density…
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How to parse (read) .XYZ atomic coordinates file using Python? [TUTORIAL]
In this post, I am going to show you guys how to read the atomic coordinates in the .XYZ file format using Python…
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