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psi4

  • Openness:3 ★★★
  • Document quality:3 ★★★

An open-source application for quantum chemical calculation. This package implements various methods for quantum chemical calculation such as Hartree-Fock approximation, density functional theory, coupled-cluster method, and CI (configuration interaction) method. The package is written in C++, and provides API for Python, by which users can perform for preparation of setting and execution of calculation.

Information
Last Update:2021/03/05

Official site

http://www.psicode.org/

License

GNU Lesser General Public License (version 3)
Availability Compiling on Unix/Linux is required.
Core Developers Daniel Crawford, David Sherrill, Justin Turney, Rollin King, and many contributors.
Target substance/model Molecules/Atoms, polymers
Physical quantities that can be computed energy, electronic states(HOMO, LUMO etc), electron density
Methodology DFT, Møller–Plesset Perturbation Theory, Symmetry-Adapted Perturbation Theory, CC(Coupled Cluster) method, CI(Configuration interaction) method, and so on
Document
  1. R. M. Parrish et al., J. Chem. Theory Comput. 13, 3185 (2017) (doi:10.1021/acs.jctc.7b00174).
  2. D. G. A. Smith et al, J. Chem. Theory Comput., 14, 3504 (2018) (doi:10.1021/acs.jctc.8b00286).
Other psi4numpy: an interactive quantum chemistry framework where psi4 and numpy are combined.
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