Alternatives and similar repositories for cppe

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

• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 4 months ago
• robashaw / libecpint
  A C++ library for the efficient evaluation of integrals over effective core potentials.
  ☆28Updated last year
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆36Updated last week
• fevangelista / CHEM532-ElectronicStructure-Notes
  Notes on Electronic Structure Theory (CHEM532)
  ☆25Updated 4 months ago
• evangelistalab / fortecubeview
  A simple cube file viewer based on pythreejs
  ☆24Updated last year
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated last week
• susilehtola / OpenOrbitalOptimizer
  Open Orbital Optimizer
  ☆23Updated last month
• edeprince3 / gpu_dfcc
  GPU-accelerated coupled cluster with density fitting
  ☆17Updated 6 years ago
• libmbd / libmbd
  Many-body dispersion library
  ☆55Updated 8 months ago
• CrawfordGroup / lml
  Learning Machine Learning
  ☆14Updated last year
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆33Updated 3 months ago
• wavefunction91 / IntegratorXX
  Reusable DFT Grids for the Masses
  ☆16Updated last year
• ddsolvation / ddX
  Fast continuum solvation based on domain decomposition
  ☆23Updated 2 weeks ago
• simint-chem / simint-generator
  Code generator for simint vectorized integrals
  ☆28Updated 2 years ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆29Updated 3 years ago
• wavefunction91 / GauXC
  GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …
  ☆34Updated last month
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated 2 years ago
• TREX-CoE / trexio
  TREX I/O library
  ☆51Updated this week
• theochem / PyCI
  A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.
  ☆20Updated 2 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆49Updated 8 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• aoterodelaroza / refdata
  Benchmark data for density-functional theory method development.
  ☆14Updated 3 weeks ago
• xsligroup / chronusq_public
  The public repository of the Chronus Quantum (ChronusQ) Software Package
  ☆15Updated 2 months ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 10 months ago
• ValeevGroup / libintx
  ☆20Updated last week
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆37Updated 3 weeks ago
• dftlibs / numgrid
  Numerical integration grid for molecules.
  ☆50Updated 8 months ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago