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features [2021/05/28 13:53] – agustin_aucarfeatures [2021/05/28 19:13] – agustin_aucar
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   * **Molecular rotational g-tensors**. Contributor: I. Agustín Aucar.   * **Molecular rotational g-tensors**. Contributor: I. Agustín Aucar.
        * Reference: I. A. Aucar, S. S. Gómez, C. G. Giribet and M. C. Ruiz de Azúa.// Theoretical study of the relativistic molecular rotational g-tensor.//[[http://doi.org/10.1063/1.4901422|J. Chem. Phys. 141 (2014) 194103]]        * Reference: I. A. Aucar, S. S. Gómez, C. G. Giribet and M. C. Ruiz de Azúa.// Theoretical study of the relativistic molecular rotational g-tensor.//[[http://doi.org/10.1063/1.4901422|J. Chem. Phys. 141 (2014) 194103]]
-       * Manual: [[http://www.diracprogram.org/doc/release-20/manual/properties.html#rotg|".ROTG"]] +       * Manual: [[http://www.diracprogram.org/doc/release-21/manual/properties.html#rotg|".ROTG"]] 
-       * Tutorial: [[http://www.diracprogram.org/doc/release-20/tutorials/rotg/tutorial.html|Molecular rotational g-tensors]]+       * Tutorial: [[http://www.diracprogram.org/doc/release-21/tutorials/rotg/tutorial.html|Molecular rotational g-tensors]]
   * **ExaCorr GPU-aware parallel coupled cluster module**. Contributors: Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher.   * **ExaCorr GPU-aware parallel coupled cluster module**. Contributors: Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher.
         * Reference: J. V. Pototschnig, A. Papadopoulos, D. I. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher. // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures. // [[https://arxiv.org/abs/2103.08473| arXiv:2103.08473 [physics.chem-ph]]]         * Reference: J. V. Pototschnig, A. Papadopoulos, D. I. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher. // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures. // [[https://arxiv.org/abs/2103.08473| arXiv:2103.08473 [physics.chem-ph]]]
-        * Manual: [[http://www.diracprogram.org/doc/release-20/manual/wavefunction.html|"**EXACC"]]+        * Manual: [[http://www.diracprogram.org/doc/release-21/manual/wave_function/exacorr.html#id1|"**EXACC"]]
   * **Atomic supersymmetry**. Contributors: A. Sunaga and T. Saue   * **Atomic supersymmetry**. Contributors: A. Sunaga and T. Saue
-       * Manual: [[http://www.diracprogram.org/doc/master/manual/wave_function/scf.html?highlight=kpsele|".KPSELE"]] +       * Manual: [[http://www.diracprogram.org/doc/release-21/manual/wave_function/scf.html?highlight=kpsele|".KPSELE"]] 
-       * Tutorial: [[http://www.diracprogram.org/doc/master/tutorials/open_shell_scf/converging_atoms.html?highlight=atomic|Converging atoms]]+       * Tutorial: [[http://www.diracprogram.org/doc/release-21/tutorials/open_shell_scf/converging_atoms.html?highlight=atomic|Converging atoms]]
   * **Beyond the electric-dipole approximation** When calculating excitation energies at the Hartree-Fock or Kohn-Sham levels, intensities can be calculated using the full semi-classical light-matter interaction as well as truncated interaction to arbitrary order in the wave vector in both the length and velocity representation. Rotational average is provided by default, but specific orientations can also be chosen. Contributors: Nanna H. List and Trond Saue   * **Beyond the electric-dipole approximation** When calculating excitation energies at the Hartree-Fock or Kohn-Sham levels, intensities can be calculated using the full semi-classical light-matter interaction as well as truncated interaction to arbitrary order in the wave vector in both the length and velocity representation. Rotational average is provided by default, but specific orientations can also be chosen. Contributors: Nanna H. List and Trond Saue
        * Reference: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory//,  [[ https://doi.org/10.1063/5.0003103 |J. Chem. Phys. 152 (2020) 184110]]         * Reference: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: Lessons from relativistic theory//,  [[ https://doi.org/10.1063/5.0003103 |J. Chem. Phys. 152 (2020) 184110]] 
-       * Manual: [[http://www.diracprogram.org/doc/master/manual/properties/excitation.html#bed|".BED"]]+       * Manual: [[http://www.diracprogram.org/doc/release-21/manual/properties/excitation.html#bed|".BED"]]
        * Tutorial: coming soon        * Tutorial: coming soon
  
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   * **The format of the DFCOEF coefficient file has changed.** You can convert old-style files to the new format using the utility routine //cf_addlabels.x// found in the the build directory after make.   * **The format of the DFCOEF coefficient file has changed.** You can convert old-style files to the new format using the utility routine //cf_addlabels.x// found in the the build directory after make.
   * The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http://physics.nist.gov/constants). Before DIRAC21, values from CODATA1998 were default. New keyword was implemented to select the desired set of data. Contributor: Agustín Aucar   * The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http://physics.nist.gov/constants). Before DIRAC21, values from CODATA1998 were default. New keyword was implemented to select the desired set of data. Contributor: Agustín Aucar
-     * Manual: [[http://www.diracprogram.org/doc/master/manual/general.html?highlight=codata#codata|".CODATA"]]+     * Manual: [[http://www.diracprogram.org/doc/release-21/manual/general.html?highlight=codata#codata|".CODATA"]]
   * In the compilation step OpenMP is now enabled by default.   * In the compilation step OpenMP is now enabled by default.
   * One-electron operator ANGMOM's origin was moved from gauge-origin to the molecular center of mass.   * One-electron operator ANGMOM's origin was moved from gauge-origin to the molecular center of mass.
features.txt · Last modified: 2024/02/21 16:21 by aspg
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