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--- features [2021/05/28 19:13] – agustin_aucar
+++ features [2022/02/08 15:11] – tsaue
@@ Line 1: / Line 1: @@
+==== New features in DIRAC22 ====
+  * ** 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]]
+        * Manual:
+   * **MP2 frozen virtual natural orbitals via the ExaCorr module**.
+  * Contributors: Xiang Yuan, Lucas Visscher, André Severo Pereira Gomes.
+        * Reference: X. Yuan,  L. Visscher, A. S. P. Gomes. // Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations.// [[https://arxiv.org/abs/2202.01146 | arxiv.org/abs/2202.01146]]
+        * Manual: [[http://www.diracprogram.org/doc/release-22/manual/wave_function/exacorr.html#mp2no|.MP2NO]] and [[http://www.diracprogram.org/doc/release-22/manual/wave_function/exacorr.html#donatorb|.DONATORB]]
+  * **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]]]
+        * Manual:
+== Infrastructure changes and fixes ==
+  * **HDF5 checkpoint file and DIRAC data scheme, python utilities to extract data**.
+  * Contributor: Lucas Visscher
+   * Manual: [[http://www.diracprogram.org/doc/release-22/development/checkpoint.html|The CHECKPOINT.h5 file]]
+== Revised features in DIRAC22 ==
+== 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.]]
+        * Manual: [[http://www.diracprogram.org/doc/release-22/manual/wave_function/exacorr.html|EXACC]]
 ==== New features in DIRAC21 ====
@@ Line 50: / Line 80: @@
   * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal)
-       * Reference: coming soon
+       * Reference: L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes //Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian//[[https://doi.org/10.1021/acs.jctc.0c01203|J. Chem. Theory Comput. 17 (2021), 3583]]
        * Manual: see keywords under [[http://diracprogram.org/doc/release-19/manual/wave_function/relccsd.html#ccproj|"*CCPROJ"]]
   * Python interface of DIRAC with [[https://github.com/bsenjean/Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .