pypi.org "PySCF" keyword
eecc 2.0.0
Exciton-Exciton Coupling Calculator: excitonic couplings from TD-DFT, transition-density cubes or...1 version - Latest release: 1 day ago - 2 stars on GitHub - 1 maintainer
quantui 0.11.1
An open-source frontend for DFT and post-HF quantum chemistry with PySCF10 versions - Latest release: 5 days ago - 322 downloads last month - 2 stars on GitHub - 1 maintainer
q2m3 0.3.0
Quantum-Classical Hybrid QM/MM Framework POC with QPE for Early Fault-Tolerant Quantum Computers6 versions - Latest release: 12 days ago - 140 downloads last month - 5 stars on GitHub - 1 maintainer
alchemi 0.1.0
Thermodynamic routing of multi-reference quantum chemistry: C/T skeleton pre-screening and MGE-ba...1 version - Latest release: 4 months ago - 26 downloads last month - 0 stars on GitHub - 1 maintainer
qoro-pyscf 0.6.1
PySCF VQE plugin powered by Qoro Quantum — works on CPU, upgrade to GPU for speed1 version - Latest release: 8 months ago - 3 downloads last month - 5 stars on GitHub
qoro-maestro-pyscf 0.6.1
PySCF VQE plugin for the Maestro quantum simulator — works on CPU, upgrade to GPU for speed6 versions - Latest release: 8 months ago - 51 downloads last month - 4 stars on GitHub - 1 maintainer
pyscf-vscf 0.4.0
Variational anharmonic vibrational spectroscopy (DVR, VSCF, VCI) on PySCF potential and dipole su...12 versions - Latest release: 25 days ago - 50 downloads last month - 4 stars on GitHub - 1 maintainer
Related Keywords
quantum chemistry
4
quantum-chemistry
4
CASSCF
3
GPU
3
pyscf
3
computational chemistry
3
quantum computing
3
chemistry
3
quantum
3
simulation
2
CASCI
2
DFT
2
computational-chemistry
2
VQE
2
vibrational-spectroscopy
1
vci
1
spectroscopy
1
gpu4pyscf
1
gpu
1
anharmonic-frequencies
1
anharmonic-analysis
1
GPU4PySCF
1
infrared spectroscopy
1
vibrational spectroscopy
1
vscf
1
jupyter
1
voila
1
frontend
1
apptainer
1
computational-chemists
1
dft-calculations
1
hartree-fock
1
jupyter-notebook
1
molecular-modeling
1
molecule-visualization
1
open-source
1
viola
1
exciton coupling
1
TDDFT
1
transition density
1
TrESP
1
diabatization
1
Huang-Rhys
1
QM/MM
1
QPE
1
PennyLane
1
hybrid-quantum-classical
1
molecular-dynamics-simulation
1
quantum-computing
1
Maestro
1
NOON
1
active space
1
density functional theory
1
electronic structure
1
multi-reference
1
natural orbitals
1
Qoro
1
VSCF
1
VCI
1
DVR
1
anharmonic
1