Alternatives and similar repositories for LibRI

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

• igor-1982 / rest
  ☆29Updated 6 months ago
• sunqm / py-qc-book
  ☆45Updated last year
• zhendongli2008 / Lecture-Notes-On-Quantum-Chemistry
  Quantum Chemistry Course @ BNU2021
  ☆23Updated 3 years ago
• igor-1982 / xDH4Gau
  A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)
  ☆15Updated 3 years ago
• ifilot / pypwdft
  Python-based plane wave density functional theory code for educational purposes
  ☆33Updated 10 months ago
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆30Updated last month
• rjdirisio / pyvibdmc
  A general purpose library to study vibrational problems using diffusion monte carlo
  ☆17Updated last year
• gkclab / libdmet_preview
  A library of density matrix embedding theory (DMET).
  ☆38Updated last year
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆46Updated 2 months ago
• John-zzh / pyscf_TDDFT_ris
  efficient TDDFT-ris based on MOKIT and PySCF
  ☆20Updated 2 weeks ago
• mailhexu / TB2J
  a python package for computing magnetic interaction parameters
  ☆91Updated this week
• EACcodes / PROFESS
  PRinceton Orbital-Free Electronic Structure Software
  ☆29Updated 5 years ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆85Updated last year
• sanshar / Dice
  ☆65Updated 7 months ago
• hongzhouye / ccgto
  Correlation consistent Gaussian basis sets for solids
  ☆25Updated 8 months ago
• ajz34 / Py_xDH
  Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
  ☆68Updated 5 months ago
• awhite862 / wick
  Symbolic manipulation of operator strings for quantum chemistry
  ☆21Updated 3 years ago
• DMFTwDFT-project / DMFTwDFT
  DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
  ☆62Updated 3 years ago
• QijingZheng / VASP_FermiSurface
  ☆31Updated 8 months ago
• LCPQ / qcmath
  Mathematica modules for electronic structure calculations
  ☆36Updated 2 years ago
• tomkeus / vasp_unfold
  ☆29Updated last year
• Lyle-zhang / Amesp
  Amateurish molecular electronic structure program.(for linux)
  ☆23Updated 9 years ago
• QijingZheng / VaspPoscarMayavi
  Use 3D visualization software Mayavi to visualize VASP POSCAR file.
  ☆35Updated 2 years ago
• YiHeXu517 / Kylin-V
  TD-DMRG and VHCI package
  ☆10Updated 6 months ago
• alejandrogallo / vasp.vim
  VASP Syntax for the VIM editor
  ☆11Updated 6 years ago
• kylebystrom / pawpyseed
  Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
  ☆34Updated 4 years ago
• jeanwsr / S-O-MQC-HW
  Solutions for Modern Quantum Chemistry, Szabo & Ostlund
  ☆100Updated 11 months ago
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆32Updated 3 years ago
• rubel75 / fold2Bloch-VASP
  Unfolding the band structure of a supercell obtained with VASP
  ☆25Updated 3 years ago
• Quantum-Dynamics-Hub / pyxaid2
  ☆12Updated 8 years ago