pyscf

There are 0 repository under pyscf topic.

dftd4
dftd4 / dftd4
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema fortran-package-manager
Language:Fortran 201
XanaduAI / GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
density-functional-theory differentiable-computing flax jax pyscf python quantum-chemistry deep-learning scientific-computing
Language:Python 107
block-hczhai / block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
density-matrix-renomalization-group matrix-product-states dmrg quantum-chemistry ab-initio mrci pyscf bose-hubbard heisenberg-model fermi-hubbard tj-model
Language:C++ 90
dftd3 / simple-dftd3
Library first implementation of the D3 dispersion correction
quantum-chemistry dispersion-correction ase computational-chemistry pyscf qcschema
Language:Fortran 71
tencent-quantum-lab / TenCirChem
Quantum computational chemistry based on TensorCircuit
chemistry computational-chemistry cupy jax nisq pyscf python quantum-circuit quantum-computing quantum-noise quantum-simulation tensor-network theoretical-chemistry
Language:Python 70
semodi / neuralxc
Implementation of a machine learned density functional
chemistry dft machine-learning neural-networks pyscf siesta
Language:Python 35
jeanwsr / pyAutoMR
Automatic MR based on PySCF
pyscf quantum-chemistry
Language:Python 15
hczhai / fci-siso
State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
spin-orbit-coupling pyscf fci
Language:Python 11
jamesETsmith / 2022_simons_collab_pyscf_workshop
Demos for the 2022 Many Electron Collaboration Workshop on PySCF
pyscf quantum quantum-chemistry colab-notebook jupyter-notebook python
10
jeanwsr / pyNOF
Natural-orbital Functional based on PySCF
pyscf quantum-chemistry
Language:Python 10
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
dft quantum-chemistry pyscf dispersion
Language:Fortran 9
jeanwsr / ExSCF
Spin-projected Unrestricted Hartree-Fock program
pyscf
Language:Python 9
ajz34 / dh
A trial to implement doubly-hybrid interface to PySCF
pyscf density-functional-theory
Language:Python 8
ss0832 / MultiOptPy
Multifunctional geometry optimization tools for quantum chemical calculations
optimizer psi4 computational-chemistry quantum-chemistry pyscf chemistry geometry-optimization python python3 ase open-science transition-state transition-state-theory transition-states
Language:Python 7
n-yoshikawa / automatic-differentiation-SCF
Source code for Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method
automatic-differentiation hartree-fock pyscf python quantum-chemistry
Language:Python 6
pulkin / cc-diagrams
Automatic diagram and code generation of quantum chemistry coupled-cluster equations
quantum-chemistry electronic-structure physics coupled-cluster diagrams cc-diagrams ccsd ccsdt ccsdtq pyscf
Language:Python 6
tensorcircuit / TenCirChem-NG
Quantum computational chemistry based on TensorCircuit
chemistry computational-chemistry cupy jax nisq pyscf python quantum-chemistry quantum-circuit quantum-computing quantum-noise quantum-simulation tensor-network theoretical-chemistry
Language:Python 6
pulkin / local-pyscf
Implementation of local algorithms within pyscf
quantum-chemistry atomic-physics perturbation-theory numerical-physics materials-science condensed-matter pyscf local-algorithms many-body-physics
Language:Python 5
obackhouse / auxgf
Green's function methods using auxiliary space
greens-functions pyscf electronic-structure quantum-chemistry
Language:Python 3
wangenau / variational_mesh
Optimize meshes for quantum chemistry calculations.
python dft pyscf
Language:Python 3
jamesETsmith / fri-cc
Fast-randomized iteration for coupled cluster.
electronic-structure quantum-chemistry pyscf
Language:Python 2
jamesETsmith / 2021_09_24_pyscf_overview_talk
A talk about PySCF and how it relates to the rest of the CCQ software ecosystem
pyscf
Language:HTML 1
jamesETsmith / 2022_06_17_pyscf_intro
pyscf quantum-chemistry python
Language:HTML 1
jamesETsmith / ppix_final
NEVPT2 Calculations on Protoporphyrin IX
chemistry pyscf
Language:Python 1
Kahsolt / Mindquantum-Hackathon-2023-VQE
2023 MindSpore 量子计算黑客松全国大赛
contest-solution pyscf quantum-computing vqe
Language:Python 1