Topic: pyscf Goto Github
Some thing interesting about pyscf
Some thing interesting about pyscf
pyscf,A trial to implement doubly-hybrid interface to PySCF
User: ajz34
pyscf,Efficient parallel quantum chemistry DMRG in MPO formalism
Organization: block-hczhai
pyscf,A python wrapper for https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3/get-the-current-version-of-dft-d3
User: cuanto
pyscf,reimplementation of the DFT-D3 program
Organization: dftd3
Home Page: https://dftd3.readthedocs.io
pyscf,Generally Applicable Atomic-Charge Dependent London Dispersion Correction
Organization: dftd4
Home Page: https://dftd4.readthedocs.io
pyscf,Automatic MR based on PySCF
User: hebrewsnabla
pyscf,Natural-orbital Functional based on PySCF
User: hebrewsnabla
pyscf,A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
User: jamesetsmith
Home Page: https://jamesetsmith.github.io/2021_09_24_pyscf_overview_talk/
pyscf,
User: jamesetsmith
Home Page: https://jamesetsmith.github.io/2022_06_17_pyscf_intro/
pyscf,Demos for the 2022 Many Electron Collaboration Workshop on PySCF
User: jamesetsmith
pyscf,Fast-randomized iteration for coupled cluster.
User: jamesetsmith
pyscf,NEVPT2 Calculations on Protoporphyrin IX
User: jamesetsmith
pyscf,2023 MindSpore 量子计算黑客松全国大赛
User: kahsolt
pyscf,Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
User: n-yoshikawa
pyscf,Green's function methods using auxiliary space
User: obackhouse
pyscf,Automatic diagram and code generation of quantum chemistry coupled-cluster equations
User: pulkin
pyscf,Implementation of local algorithms within pyscf
User: pulkin
pyscf,Implementation of a machine learned density functional
User: semodi
pyscf,Quantum computational chemistry based on TensorCircuit
Organization: tencent-quantum-lab
pyscf,Optimize meshes for quantum chemistry calculations.
User: wangenau
Home Page: https://gitlab.com/wangenau/variational_mesh
pyscf,GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Organization: xanaduai
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