Implementation of local algorithms within pyscf
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Updated
Jan 19, 2018 - Python
Implementation of local algorithms within pyscf
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
Green's function methods using auxiliary space
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
Implementation of a machine learned density functional
A trial to implement doubly-hybrid interface to PySCF
Fast-randomized iteration for coupled cluster.
Quantum computational chemistry based on TensorCircuit
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
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