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--- features [2022/02/08 15:13] – tsaue
+++ features [2024/02/21 16:21] (current) – aspg
@@ Line 1: / Line 1: @@
+==== 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 ====
+  * Calculation of Parity-Violating Nuclear Spin-Rotation Tensors. Activated with ".PVCSR"
+    * Contributor: I. Agustín Aucar.
+    * Reference: Ignacio Agustín Aucar and Anastasia Borschevsky, Relativistic study of parity-violating nuclear spin-rotation tensors. J. Chem. Phys. 155, 134307 (2021) https://doi.org/10.1063/5.0065487
+    * Manual: PVCSR http://www.diracprogram.org/doc/release-23/manual/properties.html#pvcsr
+    * Tutorial: http://www.diracprogram.org/doc/release-23/tutorials/pvcsr/tutorial.html
+  * Calculation of oscillator strengths beyond the electric dipole approximation in the generalized velocity representation
+    * Contributors: Martin van Horn, Trond Saue, and Nanna Holmgaard List.
+    * Reference: M. van Horn, T. Saue, N. H. List. Probing Chirality across the Electromagnetic Spectrum with the Full Semi-Classical Light-Matter Interaction. J. Chem. Phys. 156, 054113 (2022) https://doi.org/10.1063/5.0077502
+    * Manual: VPOL http://www.diracprogram.org/doc/release-23/manual/properties/excitation.html#vpole
+    * Tutorial: http://www.diracprogram.org/doc/release-23/tutorials/x_ray/BED_Ba/tutorial.html
+  * (e)amfX2C (improvement of AMFI): (extended) atomic-mean-field two-electron scalar and spin-orbit picture-change corrections for two-component Hamiltonian calculations
+    * Contributors: Stefan Knecht, Michal Repsiky, Hans Joergen Aa. Jensen and Trond Saue.
+    * Reference: Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, and Trond Saue, Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple, J. Chem. Phys. 157, 114106 (2022) https://doi.org/10.1063/5.0095112
+    * Manual: XAMFI http://www.diracprogram.org/doc/release-23/manual/xamfi.html
+    * Tutorial: http://www.diracprogram.org/doc/release-23/tutorials/two_component_hamiltonians/xamfX2C.html
+  * ExaCorr module works now also with contracted basis functions.
+    * Contributor: Lucas Visscher.
+  * Basis set library has been extended with basis sets with diffuse functions for s and d blocks, dyall.aXNz basis sets. The Dyall basis sets can now be downloaded from the [[https://zenodo.org/record/7606547#.Y_TZo4DMJkg|zenodo]] repository.
+    * Contributor: Ken Dyall.
+== Infrastructure changes ==
+  * HDF5 checkpoint file is now default for data handling
+    * Contributor: Lucas Visscher
+    * User manual: Data storage in DIRAC http://www.diracprogram.org/doc/release-23/manual/data.html
+    * Developer manual: The CHECKPOINT.h5 file http://www.diracprogram.org/doc/release-23/development/checkpoint.html
+== Revised features ==
+  * Added a CI gradient convergence threshold option '.THRGCI' to '\*KRCICALC' (could not be changed by user previously).
+    * Contributor: H. J. Aa. Jensen.
+== Performance improvements ==
+  * Improved code in luciarel CI program. Note that KRMC and KRCI by default uses luciarel.
+    * Contributor: Andreas Nyvang.
+    * numerical stability has been improved in the complex parallel diagonalization routine
+    * convergence algorithm has also been changed, with considerable improvement in convergence rate. In particular, the truncation of the reduced space in the Davidson iterations is now done in a much better way, leading to the improvement in convergence rate. Both for real and complex parallel cases.
+== Bugfixes ==
+  * Default for .MVO has been corrected, so it now behaves as expected: modified virtual orbitals based on the Fock potential from the doubly-occupied molecular orbitals after an open-shell SCF calculation (H. J. Aa. Jensen).
 ==== New features in DIRAC22 ====
-  * ** Change of licence ** : [[https://opensource.org/licenses/LGPL-2.1|GNU Lesser General Public License v2.1 only]]
+  * ** New licence **: [[https://opensource.org/licenses/LGPL-2.1|GNU Lesser General Public License v2.1]]only
   * ** Electronic circular dichroism (ECD) beyond lowest-order -- full light-matter interaction**. Contributors: Martin van Horn, Trond Saue and Nanna Holmgaard List
         * Reference : M. van Horn, T. Saue, N. H. List. // Probing Chirality across the Electromagnetic Spectrum with the Full Semiclassical Light-Matter Interaction. // [[https://doi.org/10.1063/5.0077502|J. Chem. Phys. (in press) (2022)]] [[https://doi.org/10.33774/chemrxiv-2021-j1hcz-v2| ChemRxiv]]
@@ Line 12: / Line 105: @@
   * **Polarizable Embedding with Complex Polarization Propagator**.
   * Contributors: Joel Creutzberg, Erik D. Hedegård
-        * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https://arxiv.org/abs/2112.07721| 	arXiv:2112.07721 [physics.chem-ph]]]
+        * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https://arxiv.org/abs/2112.07721| arXiv:2112.07721]]
-        * Manual:
+        * Manual: [[http://diracprogram.org/doc/master/manual/index.html|*PEQM]] and tutorial [[http://diracprogram.org/doc/master/tutorials/polarizable_embedding/pe_response.html|PE-TDDFT calculations of excitation energies and solvent shifts¶]]
 == Infrastructure changes and fixes ==
@@ Line 27: / Line 120: @@
 == Improvements ==
   * DIIS replaced by [[https://pubs.acs.org/doi/10.1021/ct501114q|CROP]] algorithm in ExaCorr module. Contributors:  Chima Chibueze and Lucas Visscher.
-        * Reference ExaCorr: [[https://doi.org/10.1021/acs.jctc.1c00260|J.V. Pototschnig et al.,J. Chem. Theory Comput. 17 (2021) 5509−5529.]]
+        * Reference ExaCorr: J.V. Pototschnig et al., [[https://doi.org/10.1021/acs.jctc.1c00260|J. Chem. Theory Comput. 17 (2021) 5509−5529.]]
         * Manual: [[http://www.diracprogram.org/doc/release-22/manual/wave_function/exacorr.html|EXACC]]