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Name: CheMPS2 | Distribution: Fedora Project |
Version: 1.8.9 | Vendor: Fedora Project |
Release: 22.fc40 | Build date: Mon Jan 22 21:53:57 2024 |
Group: Unspecified | Build host: buildvm-x86-28.iad2.fedoraproject.org |
Size: 1549295 | Source RPM: CheMPS2-1.8.9-22.fc40.src.rpm |
Packager: Fedora Project | |
Url: https://github.com/SebWouters/CheMPS2 | |
Summary: A spin-adapted implementation of DMRG for ab initio quantum chemistry |
The CheMPS2 library provides a free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) for ab initio quantum chemistry. This method allows to obtain numerical accuracy in active spaces beyond the capabilities of full configuration interaction. For the input Hamiltonian and targeted symmetry sector, the library performs successive DMRG sweeps according to a user-defined convergence scheme. As output, the library returns the minimal encountered energy as well as the 2-RDM of the active space. The latter allows to calculate various properties, as well as the gradient and Hessian for orbital rotations or nuclear displacements.
GPLv2+
* Mon Jan 22 2024 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-22 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Jan 19 2024 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-21 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Thu Jan 18 2024 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Wed Jul 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-19 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Wed Jan 18 2023 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Fri Jan 13 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 1.8.9-17 - Rebuild due to erroneous package retirement. * Wed Jul 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 1.8.9-16 - Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
/usr/bin/chemps2 /usr/lib/.build-id /usr/lib/.build-id/66 /usr/lib/.build-id/66/6c6359380124da4766b2f7d0c39e9b7ef79f30 /usr/lib/.build-id/90 /usr/lib/.build-id/90/325ef6fe53b3e2c72431795dd1888a989f67ef /usr/lib64/libchemps2.so.3 /usr/share/doc/CheMPS2 /usr/share/doc/CheMPS2/CHANGELOG.md /usr/share/doc/CheMPS2/FILES.md /usr/share/doc/CheMPS2/README.md /usr/share/licenses/CheMPS2 /usr/share/licenses/CheMPS2/LICENSE /usr/share/man/man1/chemps2.1.gz
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Fabrice Bellet, Tue Jul 9 23:23:40 2024