features
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features [2021/05/28 13:39] – tsaue | features [2021/09/17 10:13] – aspg | ||
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* **Molecular rotational g-tensors**. Contributor: | * **Molecular rotational g-tensors**. Contributor: | ||
* 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.// | * 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.// | ||
- | * Manual: [[http:// | + | * Manual: [[http:// |
- | * Tutorial: [[http:// | + | * Tutorial: [[http:// |
* **ExaCorr GPU-aware parallel coupled cluster module**. Contributors: | * **ExaCorr GPU-aware parallel coupled cluster module**. Contributors: | ||
* Reference: J. V. Pototschnig, | * Reference: J. V. Pototschnig, | ||
- | * Manual: [[http:// | + | * Manual: [[http:// |
* **Atomic supersymmetry**. Contributors: | * **Atomic supersymmetry**. Contributors: | ||
- | * Manual: [[http:// | + | * Manual: [[http:// |
- | * Tutorial: [[http:// | + | * Tutorial: [[http:// |
* **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: | * **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: | ||
* 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: | * 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: | ||
- | * Manual: [[http:// | + | * Manual: [[http:// |
* 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 // | * **The format of the DFCOEF coefficient file has changed.** You can convert old-style files to the new format using the utility routine // | ||
* The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http:// | * The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http:// | ||
- | * Manual: [[http:// | + | * Manual: [[http:// |
* In the compilation step OpenMP is now enabled by default. | * In the compilation step OpenMP is now enabled by default. | ||
* One-electron operator ANGMOM' | * One-electron operator ANGMOM' | ||
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* Atomic supersymmetry does not work in combination with the molecular-mean-field X2C approach. | * Atomic supersymmetry does not work in combination with the molecular-mean-field X2C approach. | ||
* ExaTensor (ExaCorr module) doesn' | * ExaTensor (ExaCorr module) doesn' | ||
+ | |||
+ | ---- | ||
==== New features in DIRAC19 ==== | ==== New features in DIRAC19 ==== | ||
* EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal) | * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal) | ||
- | * Reference: | + | * Reference: |
* Manual: see keywords under [[http:// | * Manual: see keywords under [[http:// | ||
* Python interface of DIRAC with [[https:// | * Python interface of DIRAC with [[https:// |
features.txt · Last modified: 2024/02/21 16:21 by aspg