pyscf
There are 25 repositories under pyscf topic.
dftd4/dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
XanaduAI/GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
block-hczhai/block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
tencent-quantum-lab/TenCirChem
Quantum computational chemistry based on TensorCircuit
dftd3/simple-dftd3
Library first implementation of the D3 dispersion correction
semodi/neuralxc
Implementation of a machine learned density functional
jeanwsr/pyAutoMR
Automatic MR based on PySCF
cuanto/libdftd3
A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
hczhai/fci-siso
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
jeanwsr/pyNOF
Natural-orbital Functional based on PySCF
jamesETsmith/2022_simons_collab_pyscf_workshop
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
ss0832/MultiOptPy
Multifunctional geometry optimization tools for quantum chemical calculations
ajz34/dh
A trial to implement doubly-hybrid interface to PySCF
n-yoshikawa/automatic-differentiation-SCF
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
pulkin/cc-diagrams
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
pulkin/local-pyscf
Implementation of local algorithms within pyscf
obackhouse/auxgf
Green's function methods using auxiliary space
tensorcircuit/TenCirChem-NG
Quantum computational chemistry based on TensorCircuit
wangenau/variational_mesh
Optimize meshes for quantum chemistry calculations.
jamesETsmith/fri-cc
Fast-randomized iteration for coupled cluster.
jamesETsmith/2021_09_24_pyscf_overview_talk
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
jamesETsmith/ppix_final
NEVPT2 Calculations on Protoporphyrin IX
Kahsolt/Mindquantum-Hackathon-2023-VQE
2023 MindSpore 量子计算黑客松全国大赛
Yonsei-Sien/qc4pyscf
qc4pyscf - Ground state energy calculator with PySCF & Qiskit