Alternatives and similar repositories for pyquante2:

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

• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆152Updated last week
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆97Updated 2 years ago
• sunqm / pyscf
  Python module for quantum chemistry
  ☆70Updated this week
• orbkit / orbkit
  A Toolbox for Post-Processing Quantum Chemical Wavefunction Data
  ☆91Updated 3 years ago
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆354Updated last year
• theochem / horton
  HORTON: Helpful Open-source Research TOol for N-fermion systems
  ☆94Updated 3 months ago
• MolSSI-BSE / basis_set_exchange
  A repository for quantum chemistry basis sets
  ☆162Updated this week
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 2 years ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆176Updated last week
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆74Updated 2 weeks ago
• MolSSI / QCFractal
  A distributed compute and database platform for quantum chemistry.
  ☆149Updated this week
• ChiCheng45 / Gaussium
  A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
  ☆65Updated 3 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆81Updated 7 months ago
• CCQC / PES-Learn
  Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces
  ☆69Updated 5 months ago
• evangelistalab / forte
  ☆55Updated this week
• giacomomarchioro / PyEnergyDiagrams
  This is a simple script to plot energy profile diagrams using Python and matplotlib.
  ☆155Updated 8 months ago
• jhrmnn / pyberny
  Molecular structure optimizer
  ☆114Updated 2 years ago
• giovannipizzi / seekpath
  A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures
  ☆125Updated 2 weeks ago
• mcodev31 / libmsym
  molecular point group symmetry lib
  ☆79Updated 5 months ago
• blevine37 / pySpawn17
  A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations
  ☆22Updated 4 months ago
• i-pi / i-pi
  i-PI: a universal force engine
  ☆244Updated last week
• qsimulate-open / bagel
  Brilliantly Advanced General Electronic-structure Library
  ☆100Updated 9 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…
  ☆55Updated last week
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆165Updated this week
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆340Updated this week
• biklooost / PROPhet
  PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
  ☆64Updated 6 years ago
• edeprince3 / pdaggerq
  ☆49Updated last week
• abinit / abipy
  Open-source library for analyzing the results produced by ABINIT
  ☆118Updated this week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆32Updated this week
• atomisticnet / aenet
  Atomic interaction potentials based on artificial neural networks
  ☆117Updated 2 years ago