Alternatives and similar repositories for PySCF_Tutorial:

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

• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆36Updated this week
• lab-cosmo / SA-GPR
  ☆21Updated 5 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated 11 months ago
• Sassafrass6 / PAOFLOW
  Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)
  ☆22Updated last year
• ltalirz / asetk
  Toolkit using the Atomistic Simulation Environment (ASE)
  ☆19Updated 5 years ago
• hema-ted / pycdft
  ☆31Updated 4 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆37Updated last week
• dceresoli / qe-gipaw
  QE-GIPAW for Quantum-Espresso (official repository)
  ☆35Updated last month
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 2 years ago
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 6 months ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆37Updated 7 months ago
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆28Updated 4 years ago
• stochasticGW / stochasticGW
  Open-source stochastic GW software
  ☆13Updated last week
• jochym / abinitio-methods
  Lecture materials for: Ab initio methods in solid state physics.
  ☆22Updated 5 months ago
• pyflosic / pyflosic
  Python-based Fermi-Löwdin orbital self-interaction-correction
  ☆23Updated 2 years ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆36Updated last week
• iDEA-org / iDEA
  interacting Dynamic Electrons Approach
  ☆27Updated 9 months ago
• ifilot / pyqint
  An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…
  ☆31Updated this week
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 11 months ago
• CSIprinceton / workshop-july-2020
  Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020
  ☆22Updated 4 years ago
• Quantum-Dynamics-Hub / libra-code
  ☆52Updated this week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated 3 weeks ago
• libmbd / libmbd
  Many-body dispersion library
  ☆54Updated 7 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆48Updated 7 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆31Updated last month
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆34Updated 9 months ago
• RMeli / Hartree-Fock
  Solution of Hartree-Fock equations within Pople's STO-3G basis set
  ☆36Updated 6 years ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated 2 months ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆20Updated 3 months ago
• ZhuGroup-Yale / fcdmft
  Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
  ☆36Updated last year