pyscf
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Generally Applicable Atomic-Charge Dependent London Dispersion Correction
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Nov 5, 2025 - Fortran
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
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Feb 13, 2024 - Python
Efficient parallel quantum chemistry DMRG in MPO formalism
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Oct 29, 2025 - C++
Library first implementation of the D3 dispersion correction
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Aug 25, 2025 - Fortran
Quantum computational chemistry based on TensorCircuit
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Jul 7, 2025 - Python
Implementation of a machine learned density functional
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Jun 17, 2024 - Python
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
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Oct 29, 2025 - Python
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
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Jun 21, 2022
A python wrapper forhttps://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
A trial to implement doubly-hybrid interface to PySCF
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Mar 31, 2025 - Python
Multifunctional geometry optimization tools for quantum chemical calculations
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Nov 6, 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
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May 16, 2018 - Python
Quantum computational chemistry based on TensorCircuit
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Jul 11, 2025 - Python
Implementation of local algorithms within pyscf
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Jan 19, 2018 - Python
Green's function methods using auxiliary space
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Sep 23, 2020 - Python
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