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Name: CheMPS2 | Distribution: Fedora Project |
Version: 1.8.9 | Vendor: Fedora Project |
Release: 25.fc42 | Build date: Sat Oct 26 05:23:07 2024 |
Group: Unspecified | Build host: buildhw-x86-10.iad2.fedoraproject.org |
Size: 1779761 | Source RPM: CheMPS2-1.8.9-25.fc42.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.
GPL-2.0-or-later
* Fri Oct 25 2024 Orion Poplawski <[email protected]> - 1.8.9-25 - Rebuild for hdf5 1.14.5 * Fri Jul 26 2024 Miroslav Suchý <[email protected]> - 1.8.9-24 - convert license to SPDX * Wed Jul 17 2024 Fedora Release Engineering <[email protected]> - 1.8.9-23 - Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild * Mon Jan 22 2024 Fedora Release Engineering <[email protected]> - 1.8.9-22 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Fri Jan 19 2024 Fedora Release Engineering <[email protected]> - 1.8.9-21 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Thu Jan 18 2024 Fedora Release Engineering <[email protected]> - 1.8.9-20 - Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild * Wed Jul 19 2023 Fedora Release Engineering <[email protected]> - 1.8.9-19 - Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild * Wed Jan 18 2023 Fedora Release Engineering <[email protected]> - 1.8.9-18 - Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild * Fri Jan 13 2023 Susi Lehtola <[email protected]> - 1.8.9-17 - Rebuild due to erroneous package retirement.
/usr/bin/chemps2 /usr/lib/.build-id /usr/lib/.build-id/83 /usr/lib/.build-id/83/59d409095f9cafbe0a8c37de76bc8c5794af33 /usr/lib/.build-id/c5 /usr/lib/.build-id/c5/b1e7a900beb6ed466c483727330eb4e72347bb /usr/lib/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, Thu Dec 12 23:25:27 2024