Alternatives and similar repositories for rchem:

Users that are interested in rchem are comparing it to the libraries listed below

• MolSSI / MIRP
  MolSSI Integral Reference Project
  ☆24Updated 3 years ago
• FermiQC / GaussianBasis.jl
  Package to handle integrals over Gaussian-type atomic orbitals.
  ☆29Updated 8 months ago
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated last year
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆64Updated 3 years ago
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 4 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆33Updated this week
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated last week
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆43Updated 4 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated 7 months ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆49Updated 4 months ago
• ilyak / libefp
  Parallel implementation of the Effective Fragment Potential Method
  ☆24Updated 2 years ago
• molgw / molgw
  Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
  ☆41Updated 2 months ago
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆20Updated 10 months ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 4 months ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆33Updated this week
• erikkjellgren / SlowQuant
  ☆42Updated this week
• SimonEnsemble / PorousMaterials.jl
  Julia package towards classical molecular modeling of nanoporous materials
  ☆53Updated 7 months ago
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆33Updated last week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆81Updated 8 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆46Updated 8 months ago
• coudertlab / CrystalNets.jl
  A julia package for the manipulation of crystal net representations and topology
  ☆41Updated 3 months ago
• MolSSI-MDI / MDI_Library
  A library that enables code interoperability via the MolSSI Driver Interface.
  ☆33Updated 3 weeks ago
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated last week
• peverati / ACCDB
  A Computational Chemistry DataBase
  ☆36Updated 3 years ago
• NQCD / NQCDynamics.jl
  Fast and flexible nonadiabatic molecular dynamics in Julia!
  ☆60Updated this week
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆18Updated last week
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• Masterluke87 / psixas
  A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)
  ☆11Updated 9 months ago
• JuliaMolSim / ASE.jl
  Julia Bindings for Atomic Simulation Environment
  ☆36Updated 4 years ago