Alternatives and similar repositories for pyquante2

Users that are interested in pyquante2 are comparing it to the libraries listed below

• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆99Updated 2 years ago
• sunqm / pyscf
  Python module for quantum chemistry
  ☆73Updated this week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated last month
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 4 months ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆173Updated 4 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆164Updated this week
• erikkjellgren / SlowQuant
  ☆44Updated 3 weeks ago
• ValeevGroup / mpqc
  The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…
  ☆70Updated last year
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆369Updated last year
• qsimulate-open / bagel
  Brilliantly Advanced General Electronic-structure Library
  ☆107Updated 2 months ago
• Molcas / OpenMolcas
  The official OpenMolcas repository is at https://gitlab.com/Molcas/OpenMolcas, this is only a mirror. OpenMolcas is a quantum chemistry s…
  ☆61Updated last week
• ChiCheng45 / Gaussium
  A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
  ☆67Updated 4 years ago
• evangelistalab / forte
  ☆58Updated last week
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆185Updated last month
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆76Updated 2 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• edeprince3 / pdaggerq
  ☆51Updated 2 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆121Updated 2 years ago
• susilehtola / erkale
  ERKALE -- HF/DFT from Hel
  ☆50Updated 2 weeks ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago
• vossjo / ase-espresso
  ase interface for Quantum Espresso
  ☆68Updated 5 years ago
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆226Updated 2 weeks ago
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated 3 weeks ago
• mosdef-hub / foyer
  A package for atom-typing as well as applying and disseminating forcefields
  ☆129Updated 2 weeks ago
• leeping / forcebalance
  Systematic force field optimization.
  ☆151Updated 6 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago