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--- features [2023/02/21 15:48] – tsaue
+++ features [2024/02/21 16:21] (current) – aspg
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+==== New features in DIRAC24 ====
+  * New functionality with ExaCorr:
+    * Calculation of linear response properties with CCSD wavefunctions.
+      * Contributors: Xiang Yuan,  Loic Halbert, Johann Pototschnig, Anastasios Papadopoulos, Lucas Visscher and Andre Gomes.
+      * Reference: Xiang Yuan, Loic Halbert, Johann Valentin Pototschnig, Anastasios Papadopoulos, Sonia Coriani, Lucas Visscher, and Andre Severo Pereira Gomes, Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures, J. Chem. Theory Comput. 20, 677 (2024) https://doi.org/10.1021/acs.jctc.3c00812
+      * Manual: CCCILR https://diracprogram.org/doc/release-24/manual/wave_function/exacorr.html#cccilr
+      * Tutorial: not yet available; please have a look at examples in the testset.
+    * Calculation of quadratic response properties CCSD wavefunctions.
+      * Contributors: Xiang Yuan,  Loic Halbert, Lucas Visscher and Andre Gomes.
+      * Reference: Xiang Yuan, Loic Halbert, Lucas Visscher, and Andre Severo Pereira Gomes, Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory, J. Chem. Theory Comput. 19, 9248 (2023) https://doi.org/10.1021/acs.jctc.3c01011
+      * Manual: CCCIQR https://diracprogram.org/doc/release-24/manual/wave_function/exacorr.html#ccciqr
+      * Tutorial: not yet available; please have a look at examples in the testset.
+    * Calculation of energies with equation of motion coupled cluster for excitation (EOM-EE-CCSD), ionization  (EOM-IP-CCSD), and electron affinity (EOM-EA-CCSD) models.
+      * Contributors: Xiang Yuan,  Loic Halbert, Lucas Visscher and Andre Gomes.
+      * Reference: Xiang Yuan, PhD thesis (2024), https://doi.org/10.5463/thesis.505
+      * Manual: EXEOM https://diracprogram.org/doc/release-24/manual/wave_function/exacorr.html#exeom  see also https://www.diracprogram.org/doc/release-24/manual/wave_function/exacorr.html#id10
+      * Tutorial: not yet available; please have a look at examples in the testset.
+    * Two-body reduced density matrix for CCSD ground-state wavefunctions.
+      * Contributors: Loic Halbert, Andre Gomes
+      * Manual: GS2RDM https://diracprogram.org/doc/release-24/manual/wave_function/exacorr.html#gs2rdm
+      * Tutorial: not yet available; please have a look at examples in the testset.
+== Revised features in DIRAC24 ==
+  * Restart from density matrices of CC for first-order properties.
+    * Contributors: Trond Saue, Andre Gomes
+      * Manual: RDCCDM https://diracprogram.org/doc/release-24/manual/properties.html#rdccdm
+  * Update of DIRAC schema which defines the information stored on CHECKPOINT.h5.
+    * Essential symmetry information added.
+    * MO coefficients for C<sub>1</sub> symmetry optionally stored for restarts without use of symmetry.
+    * Occupation of spinors in SCF added.
+    * Non-default property integrals stored on separate file to reduce the size of the checkpoint file.
+    * Contributors: Lucas Visscher, Trond Saue
+== Improvements ==
+  * Support for AMD GPUs with ExaCorr (TAL-SH, work in progress to enable distributed calculations with ExaTensor), in addition to the NVIDIA GPU support (TAL-SH and ExaTensor).
+    * Contributors: Johann Pototschnig, Jan Brandejs and Andre Gomes.
+    * For further information on ExaTensor and TAL-SH as used in DIRAC, see https://github.com/RelMBdev/ExaTENSOR/tree/dirac
+      * Note : ROCM versions 5.7+ should be used. Earlier ROCM versions may result in code that compiles but may show runtime errors (e.g. HSA_STATUS_ERROR_MEMORY_APERTURE_VIOLATION, or values different than reference ones in the tests). A potential workaround for earlier versions is to reduce hipcc optimization level to -O1.
 ==== New features in DIRAC23 ====