features
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| features [2025/03/14 10:30] – tsaue | features [2026/02/25 12:17] (current) – aspg | ||
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| + | ==== New features in DIRAC26 ==== | ||
| + | |||
| + | * **Basis set library** has been extended with 5z basis sets for s blocks: New dyall.(v5z/ | ||
| + | * Contributor: | ||
| + | * Zenodo links: [[https:// | ||
| + | * Reference : M. L. Reitsma, E. H. Prinsen, J. D. Polet, A. Borschevsky, | ||
| + | * **New functionality: | ||
| + | * Contributors: | ||
| + | * Reference: | ||
| + | * This adds the following features to DIRAC: | ||
| + | * IVO calculations (see S. Huzinaga, and C. Arnau, //Virtual Orbitals in Hartree-Fock Theory// | ||
| + | * CASCI/ | ||
| + | * RASCI/ | ||
| + | * **New one-electron operators** | ||
| + | * Gradient of Gaussian and point-like nuclear density distributions. This operator is required for computing the coupling to a P,T-odd nuclear Schiff moment. | ||
| + | * Contributor: | ||
| + | * Reference: K. Gaul, N. R. Hutzler, P. Yu, A. M. Jayich, M. Ilia , and A. Borschevsky, | ||
| + | * Manual: DRHO (Gaussian nucleus), GRAD FC (point-like nucleus), https:// | ||
| + | * **Calculation of Parity-Violating Electric Field Gradient Tensors**. Activated with " | ||
| + | * Contributor: | ||
| + | * Reference: Juan José Aucar and Alejandro Fabián Maldonado, //Parity Violation effects on the electric field gradient.// Phys. Chem. Chem. Phys. 27, 7594-7604 (2025) https:// | ||
| + | * Manual: PVCEFG http:// | ||
| + | * Tutorial: http:// | ||
| + | * **New functionality: | ||
| + | * Support to additional tensor contraction libraries through the adoption of the new standard interface TAPP to tensor contraction libraries | ||
| + | * Contributors: | ||
| + | * Reference: Jan Brandejs, Niklas Hörnblad, Edward F. Valeev, Alexander Heinecke, Jeff Hammond, Devin Matthews, Paolo Bientinesi,// | ||
| + | * Manual: [[https:// | ||
| + | * Installation: | ||
| + | * Ground-state expectation values with higher-order coupled cluster (CCSDT, CCSDTQ) | ||
| + | * Contirbutors: | ||
| + | * Reference: G Fabbro, J Brandejs, T Saue,// | ||
| + | * Manual: [[https:// | ||
| + | * Orbital-unrelaxed quadratic response coupled cluster molecular properties | ||
| + | * Contributors: | ||
| + | * Reference: Xiang Yuan, Loic Halbert, Lucas Visscher, Andre Severo Pereira Gomes,//A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory// J. Phys. Chem. A 129, 11695-11712 (2025) https:// | ||
| + | * Manual: [[https:// | ||
| + | * CIS and CIS(D) excitation energies | ||
| + | * Contributors: | ||
| + | * Manual: [[https:// | ||
| + | * Virtual frozen natural orbitals for response properties (FNO++) | ||
| + | * Contributors: | ||
| + | | ||
| + | * **New functionality: | ||
| + | * Contributor: | ||
| + | * Improved data handling and more calculation options | ||
| + | * The real-space data can be exported in TXT/ | ||
| + | * MPI parallelization | ||
| + | * Possibility to calculate various densities in the same run on the same or different grids | ||
| + | * Improved user input: more flexibility to define grids and densities ("grid functions" | ||
| + | * Selected tutorials are translated to jupyter notebooks (added to `demo_notebooks/ | ||
| + | * Manual: https:// | ||
| + | | ||
| + | |||
| + | == Infrastructure changes and fixes == | ||
| + | |||
| + | * **TREXIO-converter**: | ||
| + | * Contributor: | ||
| + | * Manual: https:// | ||
| + | * **RELCCSD**: | ||
| + | * Contributor: | ||
| + | * Manual: https:// | ||
| + | * **Bugfix** Numerical molecular gradient for open-shell DFT is now working. | ||
| + | * Contributor: | ||
| + | |||
| ==== New features in DIRAC25 ==== | ==== New features in DIRAC25 ==== | ||
| Line 12: | Line 77: | ||
| * P. Pyykkö and L.-B. Zhao, [[https:// | * P. Pyykkö and L.-B. Zhao, [[https:// | ||
| * Manual: manual/ | * Manual: manual/ | ||
| - | * Tutorial: tutorials/ | + | * Tutorial: |
| * **Atomic shift operator** | * **Atomic shift operator** | ||
| * Contributor: | * Contributor: | ||
| * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, | * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, | ||
| - | * Tutorial: tutorials/ | + | * Tutorial: |
| * **Radial powers < | * **Radial powers < | ||
| * The keyword .RADPOW in the visualization module scales densities with integer powers of the radial variable r and allows for instance the calculation of radial expectation values < | * The keyword .RADPOW in the visualization module scales densities with integer powers of the radial variable r and allows for instance the calculation of radial expectation values < | ||
features.1741948217.txt.gz · Last modified: 2025/03/14 10:30 by tsaue