QUICK: A GPU-enabled ab intio quantum chemistry software package
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Updated
Aug 20, 2024 - C
QUICK: A GPU-enabled ab intio quantum chemistry software package
An implementation of the Three-Legged Tree Tensor Network algorithm
A simple X11 molecular viewer
Tools to render quantum mechanical datasets using blender
Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
A library for solving (linear) response equations in quantum chemistry
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
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.
An easy interface to the Spectrum Slicing algorithm.
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
Siam Quantum: a compact open-source quantum simulation program
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
Obtaining molecular partial charges using direct minimization
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