Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Efficient parallel quantum chemistry DMRG in MPO formalism
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Library first implementation of the D3 dispersion correction
Quantum computational chemistry based on TensorCircuit
Implementation of a machine learned density functional
A streamlit web application for running PyFock interactively on the web or your own PC.
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Quantum computational chemistry based on TensorCircuit
Distributed implementation of high-order coupled-cluster methods
Multifunctional geometry optimization tools for quantum chemical calculations
A trial to implement doubly-hybrid interface to PySCF
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
Implementation of local algorithms within pyscf
To associate your repository with the pyscf topic, visit your repo's landing page and select "manage topics."