qc4pyscf - Ground state energy calculator with PySCF & Qiskit
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Mar 12, 2025 - Python
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pyscf
Here are 25 public repositories matching this topic...
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
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Sep 27, 2021 - HTML
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Jun 17, 2022 - HTML
Fast-randomized iteration for coupled cluster.
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Oct 2, 2023 - Python
Green's function methods using auxiliary space
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Sep 23, 2020 - Python
Implementation of local algorithms within pyscf
quantum-chemistry materials-science condensed-matter atomic-physics numerical-physics perturbation-theory many-body-physics pyscf local-algorithms
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Jan 19, 2018 - Python
Quantum computational chemistry based on TensorCircuit
python chemistry computational-chemistry quantum-computing quantum-chemistry quantum-circuit cupy jax pyscf quantum-simulation theoretical-chemistry nisq tensor-network quantum-noise
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Jul 11, 2025 - Python
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
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May 7, 2024 - Python
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
physics quantum-chemistry diagrams electronic-structure ccsd pyscf coupled-cluster cc-diagrams ccsdt ccsdtq
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May 16, 2018 - Python
Multifunctional geometry optimization tools for quantum chemical calculations
python chemistry optimizer python3 computational-chemistry quantum-chemistry psi4 geometry-optimization pyscf
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Jul 2, 2025 - Python
A trial to implement doubly-hybrid interface to PySCF
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Mar 31, 2025 - Python
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
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Jan 15, 2019 - Fortran
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
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Jun 21, 2022
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
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Apr 15, 2024 - Python
Implementation of a machine learned density functional
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Jun 17, 2024 - Python
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