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Psi4

Jul 20, 2023

Open-source suite of ab initio quantum chemistry programs

Psi4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform computations with more than 2500 basis functions running serially or on multi-core machines.

With computationally demanding portions written in C++, Pybind11 exports many of the C++ classes into Python, and a flexible Python driver, Psi4 strives to be friendly to both users and developers.

Checkout these related ports:
  • Zx - MQT ZX A library for working with ZX-diagrams
  • Zotero - Reference management for bibliographic data and research materials
  • Yoda - Particle physics package with classes for data analysis, histogramming
  • Xtb - Semiempirical Extended Tight-Binding Program Package
  • Xmakemol - Molecule Viewer Program Based on Motif Widget
  • Xdrawchem - Two-dimensional molecule drawing program
  • Xcrysden - Crystalline and molecular structure visualisation program
  • Xcfun - Exchange-correlation functionals with arbitrary-order derivatives
  • Wxmacmolplt - Graphical user interface principally for the GAMESS program
  • Wwplot - Plotting tool for experimental physics classes
  • Wannier90 - Maximally-localized Wannier functions (MLWFs) and Wannier90
  • Votca - CSG and XTP libraries for atomistic simulations
  • Voro++ - Three-dimensional computations of the Voronoi tessellation
  • Vmd - Molecular visualization program
  • Vipster - Crystalline and molecular structure visualisation program