Alternatives and similar repositories for xcauto

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

• theochem / fanpy
  Projectively-optimized geminal and "fancyCI" wavefunctions
  ☆17Updated 3 years ago
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆43Updated 5 years ago
• ZhuGroup-Yale / fcdmft
  Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
  ☆39Updated 2 years ago
• QMC-Cornell / CHAMP
  Cornell-Holland Ab-initio Materials Package
  ☆17Updated last year
• yangcal / symtensor
  Tensor Framework for Cyclic Symmetry
  ☆17Updated 3 years ago
• cc4s / cc4s
  Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s
  ☆24Updated 2 months ago
• QMC-Cornell / shci
  Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)
  ☆34Updated 2 months ago
• fkfest / ElemCo.jl
  Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).
  ☆22Updated 6 months ago
• zhendongli2008 / qcmpodmrg
  An MPO-based DMRG code for Quantum Chemistry
  ☆13Updated 7 years ago
• BoothGroup / Vayesta
  A Python package for wave function-based quantum embedding
  ☆37Updated last month
• gkclab / libdmet_preview
  A library of density matrix embedding theory (DMET).
  ☆38Updated 11 months ago
• AbInitioQHub / coqui
  Ab initio electronic structure beyond density function theory
  ☆29Updated this week
• QMCPACK / qmcpack_workshop_2019
  QMCPACK Users Workshop 2019
  ☆13Updated 6 years ago
• eljost / sympleints
  Molecular integrals over Gaussian basis functions using sympy.
  ☆16Updated last year
• block-hczhai / pyblock3-preview
  pyblock3: an efficient python block-sparse tensor library
  ☆28Updated 5 months ago
• jjgoings / davidson
  davidson iterative diagonalizer
  ☆12Updated 4 years ago
• cc-ats / qed-tddft
  Quantum-electrodynamical Time-dependent Density Functional Theory Within Gaussian Atomic Basis
  ☆14Updated 8 months ago
• FermiQC / GaussianBasis.jl
  Package to handle integrals over Gaussian-type atomic orbitals.
  ☆32Updated 3 months ago
• DoNOF / DoNOFsw
  Donostia Natural Orbital Functional Software
  ☆22Updated 2 weeks ago
• hczhai / fci-siso
  State Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
  ☆13Updated 2 months ago
• stefabat / MolecularIntegrals
  A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
  ☆10Updated 4 years ago
• aakunitsa / GW-approximation
  Reference implementation of GW
  ☆13Updated 6 years ago
• TRIQS / solid_dmft
  solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.
  ☆39Updated last month
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆52Updated last month
• tatsushi-ikeda / pyheom
  PyHEOM: Python 3 library to simulate open quantum dynamics based on HEOM theory
  ☆16Updated 2 years ago
• sigvebs / MCTDHF
  Program for simulating time evolution in quantum systems using the MCTDHF method.
  ☆17Updated 8 years ago
• JiashuLiang / GSCDB
  Gold-Standard Chemical Database 138 (GSCDB138)
  ☆30Updated 3 weeks ago
• dceresoli / PStudio
  Pseudopotential Studio
  ☆20Updated 4 years ago
• hongzhouye / ccgto
  Correlation consistent Gaussian basis sets for solids
  ☆24Updated 7 months ago
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆29Updated 8 months ago