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quantum-chemistry-packages

Here are 6 public repositories matching this topic...

theochem / iodata

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

json-schema molecular-dynamics computational-biology computational-chemistry molecular-simulation computational-physics molecular-dynamics-simulation file-converter quantum-chemistry file-conversion quantum-chemistry-programs data-parsing molecular-mechanics input-output file-format-converter file-formats theoretical-chemistry file-format-library quantum-chemistry-packages molecular-electronic-structure

Updated Sep 18, 2024
Python

theochem / grid

Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

python integration interpolation computational-chemistry quantum-chemistry partial-differential-equations quadrature clenshaw-curtis numerical-integration coordinate-transformation numerical-differentiation cubature quantum-chemistry-packages lebedev

Updated Nov 1, 2024
Python

pfloos / QuAcK

QuAcK: a software for emerging quantum electronic structure methods

quantum-mechanics density-functional-theory computational-chemistry quantum-chemistry quantum-chemistry-programs hartree-fock greens-functions electronic-structure electronic-structure-calculations many-body-perturbation-theory perturbation-theory coupled-cluster quantum-chemistry-methods quantum-chemistry-packages n-body-problem

Updated Nov 26, 2024
Fortran

QuGlassyIsing

arnavdas88 / QuGlassyIsing

Repository for `Glassy dynamics using Quantum Computers` Team in Qiskit Hackathon Europe

quantum quantum-computing quantum-chemistry ising-model glass qiskit implementation-of-research-paper condensed-matter-physics cellular-potts-model vqe variational-quantum-eigensolver quantum-chemistry-packages quantum-chemistry-simulation variational-circuit ising-formulations glassy-dynamics 2d-ising glassy-systems longitudinal-fields disordered-phases

Updated Sep 2, 2022
Jupyter Notebook

efposadac / openLOWDIN

Electronic Structure Package with the NEO/APMO implementation

dft neo quantum-chemistry mp2 propagator hf quantum-chemistry-packages apmo

Updated Nov 25, 2024
Fortran

jeffrichardchemistry / spyn

A software for ssnmr shield tensors calculations based on GIPAW method, Visualization of theoretical and experimental spectra, Conformer Generator with Genetic Algorithm and Boltzmann Probability of conformers.

python linux open-source chemistry free-software quantum-chemistry openbabel quantum-espresso nmr-spectroscopy ssnmr quantum-chemistry-packages

Updated Oct 28, 2021
Python

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