quantum-chemistry
Here are 20 public repositories matching this topic...
QUICK: A GPU-enabled ab intio quantum chemistry software package
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Sep 25, 2024 - C
A simple X11 molecular viewer
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Jul 2, 2024 - C
Siam Quantum: a compact open-source quantum simulation program
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Sep 11, 2023 - C
Code to accompany the paper "Comment on 'A new parametrizable model of molecular electronic structure'"
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Aug 11, 2023 - C
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
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Jan 27, 2023 - C
Codes for the paper "Atomic effective potentials for starting molecular electronic structure calculations"
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Jan 27, 2023 - C
Tools to render quantum mechanical datasets using blender
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Oct 30, 2022 - C
Coulomb (J) matrix build from electron repulsion integrals (ERIs) using Regent
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Jul 11, 2022 - C
Computes atomic (one-center) 1- and 2-electron integrals over Slater-type orbitals
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Apr 26, 2022 - C
A visualization program for the display, manipulation, and analysis of isolated molecules and periodic structures
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Nov 12, 2021 - C
An implementation of the Three-Legged Tree Tensor Network algorithm
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Sep 15, 2021 - C
Extracts final coordinates of a Gaussian optimization task and writes to a standard xyz format file.
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Sep 15, 2021 - C
A C distribution of optimizing w (literally omega) in long-range correction DFT functionals.
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Aug 20, 2021 - C
Obtaining molecular partial charges using direct minimization
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Dec 31, 2020 - C
A library for solving (linear) response equations in quantum chemistry
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May 18, 2020 - C
An easy interface to the Spectrum Slicing algorithm.
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Oct 9, 2018 - C
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