pyscf
Here are 22 public repositories matching this topic...
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
-
Updated
Sep 27, 2021 - HTML
-
Updated
Jun 17, 2022 - HTML
Fast-randomized iteration for coupled cluster.
-
Updated
Oct 2, 2023 - Python
Green's function methods using auxiliary space
-
Updated
Sep 23, 2020 - Python
Implementation of local algorithms within pyscf
-
Updated
Jan 19, 2018 - Python
A trial to implement doubly-hybrid interface to PySCF
-
Updated
Mar 20, 2023 - Python
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
-
Updated
May 16, 2018 - Python
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
-
Updated
May 7, 2024 - Python
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
-
Updated
Jun 21, 2022
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
-
Updated
Apr 15, 2024 - Python
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
-
Updated
Jan 15, 2019 - Fortran
Implementation of a machine learned density functional
-
Updated
Jun 17, 2024 - Python
reimplementation of the DFT-D3 program
-
Updated
Oct 23, 2024 - Fortran
Quantum computational chemistry based on TensorCircuit
-
Updated
Jan 17, 2024 - Python
Efficient parallel quantum chemistry DMRG in MPO formalism
-
Updated
Oct 23, 2024 - C++
Improve this page
Add a description, image, and links to the pyscf topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the pyscf topic, visit your repo's landing page and select "manage topics."