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features [2022/02/08 15:11] – tsauefeatures [2022/05/31 17:14] – tsaue
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 ==== New features in DIRAC22 ==== ==== New features in DIRAC22 ====
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 +  * ** 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   * ** 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]]         * 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]]
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   * **Polarizable Embedding with Complex Polarization Propagator**.    * **Polarizable Embedding with Complex Polarization Propagator**. 
   * Contributors: Joel Creutzberg, Erik D. Hedegård   * 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 == == Infrastructure changes and fixes ==
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 == Revised features in DIRAC22 == == Revised features in DIRAC22 ==
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 == Improvements == == Improvements ==
   * DIIS replaced by [[https://pubs.acs.org/doi/10.1021/ct501114q|CROP]] algorithm in ExaCorr module. Contributors:  Chima Chibueze and Lucas Visscher.   * 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]]         * Manual: [[http://www.diracprogram.org/doc/release-22/manual/wave_function/exacorr.html|EXACC]]
    
features.txt · Last modified: 2024/02/21 16:21 by aspg
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