Alternatives and similar repositories for autocas:

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

• ifilot / pyqint
  Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
  ☆29Updated last week
• ajz34 / PyCrawfordProgProj
  Crawford's Quantum Chemistry Exercises by Python approach
  ☆30Updated 2 years ago
• pyscf / pyscf-forge
  pyscf-forge is a staging ground for code that may be suitable for pyscf-core
  ☆35Updated 3 weeks ago
• wasserman-group / n2v
  n2v: Density-to-potential Inversion Suite
  ☆23Updated 2 years ago
• mickcollins / SMFAPAC
  systematic molecular fragmentation by annihilation
  ☆11Updated 5 years ago
• grimme-lab / std2
  std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…
  ☆41Updated 2 months ago
• piecuch-group / ccpy
  Coupled-cluster package written in Python.
  ☆38Updated 3 weeks ago
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆31Updated 8 months ago
• psi-rking / optking
  optking: A molecular geometry optimization program
  ☆23Updated 2 months ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last month
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆33Updated 5 months ago
• felixplasser / theodore-qc
  TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis
  ☆30Updated last month
• qmcurrents / gimic
  Gauge-including magnetically induced currents.
  ☆28Updated last year
• sokolov-group / prism
  Python implementation of electronic structure theories for simulating spectroscopic properties
  ☆16Updated last week
• CCQC / summer-program
  Repository for all summer program related programs
  ☆45Updated last year
• tbmalt / tbmalt
  Tight Binding Machine Learning Toolkit
  ☆38Updated last week
• greglandrum / yaehmop
  Yet Another extended Hueckel Molecular Orbital Package
  ☆23Updated 3 weeks ago
• qcserenity / serenity
  The release-only repository of the subsystem focused quantum chemistry code Serenity
  ☆33Updated last month
• dftd3 / simple-dftd3
  Library first implementation of the D3 dispersion correction
  ☆64Updated last week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 2 weeks ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆35Updated this week
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• abelcarreras / PyQchem
  Python interface for Q-Chem
  ☆22Updated last month
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆47Updated 6 months ago
• kgururangan / Quantum-Chemistry
  Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…
  ☆16Updated 3 years ago
• paesanilab / MBX
  MBX is an energy and force calculator for data-driven many-body simulations.
  ☆36Updated 7 months ago
• sharc-md / sharc
  The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…
  ☆73Updated 2 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 6 months ago
• gaox-qd / pysoc
  PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+
  ☆41Updated 10 months ago
• lanl / NEXMD
  ☆29Updated last year