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
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 3 weeks ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆162Updated 2 weeks ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆76Updated last month
• sunqm / pyscf
  Python module for quantum chemistry
  ☆73Updated this week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆180Updated 4 months ago
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆97Updated 3 months ago
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆97Updated 3 years ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆172Updated 3 months ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆183Updated last month
• erikkjellgren / SlowQuant
  ☆44Updated this week
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 11 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆72Updated last week
• 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
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆367Updated last year
• 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
• QEF / q-e_old
  Official mirror of Quantum ESPRESSO
  ☆48Updated 7 years ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆260Updated last week
• 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
• vossjo / ase-espresso
  ase interface for Quantum Espresso
  ☆67Updated 5 years ago
• dftd4 / dftd4
  Generally Applicable Atomic-Charge Dependent London Dispersion Correction
  ☆184Updated last week
• QWalk / mainline
  The mainline development distribution for QWalk
  ☆35Updated 5 years ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated last month
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆23Updated 4 months ago
• qsimulate-open / bagel
  Brilliantly Advanced General Electronic-structure Library
  ☆106Updated 2 months ago
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• theochem / tinydft
  A minimalistic atomic Density Functional Theory (DFT) code
  ☆135Updated this week
• qcscine / qcmaquis
  Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.
  ☆41Updated this week
• yambo-code / yambo
  This is the official GPL repository of the yambo code
  ☆111Updated this week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated last month