psi4
by Psi4
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Packages
| Name | Latest Version | Summary | Updated | License |
|---|
| hdf5 | 1.10.5 | HDF5 is a data model, library, and file format for storing and managing data | Mar 25, 2025 | HDF5 |
| h5py | 2.10.0 | Read and write HDF5 files from Python | Mar 25, 2025 | BSD-3-Clause |
| psi4 | 1.9.1+f53cdd7 | — | May 2, 2025 | — |
| pint | 0.17 | Operate and manipulate physical quantities in Python | Mar 25, 2025 | BSD 3-Clause |
| pcmsolver | 1.2.1 | R. Di Remigio's API for the Polarizable Continuum Model | Mar 25, 2025 | GNU Lesser General Public License v3 (LGPLv3) |
| chemps2 | 1.8.11 | S. Wouters' spin-adapted implementation of DMRG for ab initio quantum chemistry | Mar 25, 2025 | GPL-2.0+ |
| gdma | 2.2.06 | A. Stone's Gaussian distributed multipole analysis (GDMA) | Mar 25, 2025 | GNU General Public License v2 or later (GPLv2+) |
| libxc | 5.2.3 | M.A.L. Marques's exchange-correlation functionals for density-functional theory | Mar 25, 2025 | MPL-2.0 |
| dkh | 1.2 | Wolf, Reiher, and Hess's Douglas-Kroll-Hess (DKH) relativistic correction | Mar 25, 2025 | — |
| simint | 0.7 | B. Pritchard's vectorized Obara-Saika electron repulsion integrals | Mar 25, 2025 | BSD 3-clause |
| gau2grid | 2.0.7 | D.G.A. Smith's C library for fast computation of a Gaussian and its derivative on a grid | Mar 25, 2025 | BSD-3-Clause |
| dftd3 | 3.2.1 | S. Grimme's dispersion correction for DFT, Hartree--Fock, and semi-empirical quantum chemical methods | Mar 25, 2025 | GPL-1.0+ |
| ambit | 0.6 | J. Turney's C++ library for the implementation of tensor product calculations | Mar 25, 2025 | LGPL-3.0 |
| qcelemental | 0.27.1 | QCElemental is a resource module for quantum chemistry containing physical constants and periodic table data from NIST and molecule handlers. | Mar 25, 2025 | BSD-3-Clause |
| gcp | 2.0.2 | S. Grimme's geometrical counterpoise correction for DFT and Hartree--Fock quantum chemical methods | Mar 25, 2025 | GPL-1.0+ |
| libint2 | 2.7.2 | E. Valeev and J. Fermann's two-body Gaussian molecular integrals | Mar 25, 2025 | LGPL-3.0+ |
| qcengine | 0.29.0 | A wrapper for Quantum Chemistry engines that adheres to the MolSSI (molssi.org) QCSchema. | Mar 25, 2025 | BSD-3-Clause |
| libint | 2.8.1 | Libint is E. Valeev's library for the evaluation of molecular integrals of many-body operators over Gaussian functions | Mar 25, 2025 | LGPL-3.0-only |
| libefp | 1.5.0 | I. Kaliman's parallel implementation of the Effective Fragment Potential (EFP) method | Mar 25, 2025 | BSD-2-Clause |
| deepdiff | 3.3.0 | Deep Difference and Search of any Python object/data. | Mar 25, 2025 | MIT |
| libecpint | 1.0.7 | A C++ library for the efficient evaluation of integrals over effective core potentials. | Mar 25, 2025 | MIT |
| pydantic | 1.3 | Data validation and settings management using python type hinting | Mar 25, 2025 | MIT |
| pybind11 | 2.2.3 | Seamless operability between C++11 and Python | Mar 25, 2025 | BSD 3-Clause |
| jsonpickle | 0.9.6 | Python library for serializing any arbitrary object graph into JSON. It can take almost any Python object and turn the object into JSON. Additionally, it can reconstitute the object back into Python. | Mar 25, 2025 | BSD-3-Clause |
| gcc-5 | 5.2.0 | The GNU Compiler Collection | Mar 25, 2025 | GPL |