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dftd3
dftd3

Library first implementation of the D3 dispersion correction

15K 81 36
dftd4
dftd4

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

7K 214 61
block-hczhai
block2

Efficient parallel quantum chemistry DMRG in MPO formalism

6K 109 33
block-hczhai
block2-mpi

Efficient parallel quantum chemistry DMRG in MPO formalism

2K 109 33
jeanwsr
exscf

Spin-projected Unrestricted Hartree-Fock program

442 10 1
hebrewsnabla
pyautomr

Automatic MR based on PySCF

383 17 2
QoroQuantum
qoro-maestro-pyscf

PySCF VQE plugin for the Maestro quantum simulator — works on CPU, upgrade to GPU for speed

371 4 1
tencent-quantum-lab
tencirchem

Quantum computational chemistry based on TensorCircuit

134 73 13
QoroQuantum
qoro-pyscf

PySCF VQE plugin powered by Qoro Quantum — works on CPU, upgrade to GPU for speed

108 4 1
tensorcircuit
tencirchem-ng

Quantum computational chemistry based on TensorCircuit

81 9 6