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--- features [2025/05/17 10:36] – asunaga
+++ features [2026/02/25 12:17] (current) – aspg
@@ Line 1: / Line 1: @@
+==== New features in DIRAC26 ====
+  * **Basis set library** has been extended with 5z basis sets for s blocks: New dyall.(v5z/cv5z/av5z/ae5z/acv5z/aae5z) basis sets.
+    * Contributor: K. Dyall
+    * Zenodo links: [[https://zenodo.org/records/17088050|s-block elements]] and [[https://zenodo.org/records/18509352|p-block elements]]
+    * Reference : M. L. Reitsma, E. H. Prinsen, J. D. Polet, A. Borschevsky, and K. G. Dyall, //Relativistic quintuple-zeta basis sets for the s block//J. Chem. Phys. 163, 144116 (2025). https://doi.org/10.1063/5.0297009
+  * **New functionality: CASPT2**
+    * Contributors: K. Noda, S. Iwamuro, Y. Masuda, and M. Abe, University of Hiroshima, Japan.
+    * Reference:  Yasuto Masuda, Kohei Noda, Sumika Iwamuro, Masahiko Hada, Naoki Nakatani, and Minori Abe, //Relativistic CASPT2/RASPT2 Program along with DIRAC Software//, J. Chem. Theor. Comput. 21, 1249 (2025). https://doi.org/10.1021/acs.jctc.4c01589
+    * This adds the following features to DIRAC:
+      * IVO calculations (see S. Huzinaga, and C. Arnau, //Virtual Orbitals in Hartree-Fock Theory//.  Phys. Rev. A. 1970, 1, 1285-1288. https://doi.org/10.1103/PhysRevA.1.1285)
+      * CASCI/CASPT2 calculations (see K. Anderson, P. Marlmqvist, B. O. Roos, A. J. Sadlej and K. Wolinski, Second-Order Perturbation Theory with a CASSCF Reference Function, J. Phys. Chem. 1990 94 5483. https://doi.org/10.1021/j100377a012, but the reference function is CASCI not CASSCF).
+      * RASCI/RASPT2 calculations
+  * **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: Konstantin Gaul.
+    * Reference: K. Gaul, N. R. Hutzler, P. Yu, A. M. Jayich, M. Ilia , and A. Borschevsky, “CP-violation sensitivity of closed-shell radium-containing polyatomic molecular ions”, Phys. Rev. A 109, 042819 (2024),[[https://doi.org/10.1103/PhysRevA.109.042819]].
+    *  Manual: DRHO (Gaussian nucleus), GRAD FC (point-like nucleus), https://www.diracprogram.org/doc/release-26/manual/one_electron_operators.html
+  * **Calculation of Parity-Violating Electric Field Gradient Tensors**. Activated with ".PVCEFG"
+    * Contributor: Juan J. Aucar.
+    * 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://doi.org/10.1039/D4CP04840G
+    * Manual: PVCEFG http://www.diracprogram.org/doc/release-26/manual/properties.html#pvcefg
+    * Tutorial: http://www.diracprogram.org/doc/release-26/tutorials/pvcefg/tutorial.html
+  * **New functionality: ExaCorr**
+     * Support to additional tensor contraction libraries through the adoption of the new standard interface TAPP to tensor contraction libraries
+       * Contributors: J. Brandejs, A. S. P. Gomes, L. Visscher
+       * Reference: Jan Brandejs, Niklas Hörnblad, Edward F. Valeev, Alexander Heinecke, Jeff Hammond, Devin Matthews, Paolo Bientinesi,//Tensor Algebra Processing Primitives (TAPP): Towards a Standard for Tensor Operations// arXiv:2601.07827 (2026) https://arxiv.org/abs/2601.07827
+       * Manual: [[https://diracprogram.org/doc/release-26/manual/wave_function/exacorr.html#executor|.EXECUTOR keyword]]
+       * Installation: [[https://diracprogram.org/doc/release-26/installation/tensor_libraries.html|notes on configuring tensor libraries]]
+     * Ground-state expectation values with higher-order coupled cluster (CCSDT, CCSDTQ)
+       * Contirbutors: G. Fabbro, J. Brandejs, T. Saue
+       * Reference: G Fabbro, J Brandejs, T Saue,//Highly Accurate Expectation Values Using High-Order Relativistic Coupled Cluster Theory// J. Phys. Chem. A 129, 6942 (2025) https://doi.org/10.1021/acs.jpca.5c02844
+       * Manual: [[https://diracprogram.org/doc/release-26/manual/wave_function/exacorr.html#wavefunctions-for-iterative-methods|higher-order CC methods]]
+     * Orbital-unrelaxed quadratic response coupled cluster molecular properties
+       * Contributors: X. Yuan, L. Halbert, L. Visscher, A. S. P. Gomes
+       * 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://doi.org/10.1021/acs.jpca.5c04475
+       * Manual: [[https://diracprogram.org/doc/release-26/manual/wave_function/exacorr.html#ccciqr|.CCCIQR options]]
+     * CIS and CIS(D) excitation energies
+       * Contributors: X. Yuan, T. Lejeune, A. S. P. Gomes
+       * Manual: [[https://diracprogram.org/doc/release-26/manual/wave_function/exacorr.html#excited-state-calculation-options|Excited state calculation options]]
+     * Virtual frozen natural orbitals for response properties (FNO++)
+       * Contributors: M. Le, X. Yuan, A. S. P. Gomes
+       *  Manual: [[https://diracprogram.org/doc/release-26/manual/wave_function/exacorr.html#id10|.FNO++ and related keywords]]
+  * **New functionality: Visualization module**
+    * Contributor: M. Olejniczak
+    * Improved data handling and more calculation options
+      * The real-space data can be exported in TXT/CSV/CUBE/HDF5 formats
+      * 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://diracprogram.org/doc/release-26/manual/visual.html
+== Infrastructure changes and fixes ==
+   * **TREXIO-converter**: Jupyter notebook to convert (non-relativistic) wave function information to the TREXIO format.
+    * Contributor: L. Visscher
+    * Manual: https://diracprogram.org/doc/release-26/manual/data.html
+  * **RELCCSD**: print out largest amplitudes (for analysis) at print level 2
+    * Contributor: L. Visscher
+    * Manual: https://diracprogram.org/doc/release-26/manual/wave_function/relccsd.html#print
+  * **Bugfix** Numerical molecular gradient for open-shell DFT is now working.
+    * Contributor: H. J. Aa. Jensen
 ==== New features in DIRAC25 ====