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QUICK: A GPU-enabled ab intio quantum chemistry software package
Wave-function analysis tool library
A simple X11 molecular viewer
An implementation of the Three-Legged Tree Tensor Network algorithm
Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"
Tools to render quantum mechanical datasets using blender
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
A library for solving (linear) response equations in quantum chemistry
A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.
Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
An easy interface to the Spectrum Slicing algorithm.
Extensions to the PySCF AGF2 module
Split multi-frame xyz files to individual files.
Siam Quantum: a compact open-source quantum simulation program
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
Obtaining molecular partial charges using direct minimization
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