QUICK: A GPU-enabled ab intio quantum chemistry software package
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Updated
Jun 5, 2024 - C
QUICK: A GPU-enabled ab intio quantum chemistry software package
A simple X11 molecular viewer
Siam Quantum: a compact open-source quantum simulation program
Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
An implementation of the Three-Legged Tree Tensor Network algorithm
Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.
A library for solving (linear) response equations in quantum chemistry
An easy interface to the Spectrum Slicing algorithm.
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
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