Information
Last Update:2021/03/05
Official site
License
GNU Lesser General Public License (version 3)
Availability | Compiling on Unix/Linux is required. |
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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 |
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Other | psi4numpy: an interactive quantum chemistry framework where psi4 and numpy are combined. |