GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Quantum computational chemistry based on TensorCircuit
Implementation of a machine learned density functional
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
A trial to implement doubly-hybrid interface to PySCF
Multifunctional geometry optimization tools for quantum chemical calculations
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
Quantum computational chemistry based on TensorCircuit
Implementation of local algorithms within pyscf
Green's function methods using auxiliary space
Fast-randomized iteration for coupled cluster.
qc4pyscf - Ground state energy calculator with PySCF & Qiskit
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