features
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features [2021/05/28 19:13] – agustin_aucar | features [2022/03/03 10:55] – erik.hedegard_teokem.lu.se | ||
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+ | ==== New features in DIRAC22 ==== | ||
+ | |||
+ | | ||
+ | * ** New licence **: [[https:// | ||
+ | * ** Electronic circular dichroism (ECD) beyond lowest-order -- full light-matter interaction**. Contributors: | ||
+ | * Reference : M. van Horn, T. Saue, N. H. List. // Probing Chirality across the Electromagnetic Spectrum with the Full Semiclassical Light-Matter Interaction. // [[https:// | ||
+ | * Manual: | ||
+ | * **MP2 frozen virtual natural orbitals via the ExaCorr module**. | ||
+ | * Contributors: | ||
+ | * Reference: X. Yuan, L. Visscher, A. S. P. Gomes. // Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations.// | ||
+ | * Manual: [[http:// | ||
+ | * **Polarizable Embedding with Complex Polarization Propagator**. | ||
+ | * Contributors: | ||
+ | * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https:// | ||
+ | * Manual: [[http:// | ||
+ | |||
+ | == Infrastructure changes and fixes == | ||
+ | |||
+ | |||
+ | * **HDF5 checkpoint file and DIRAC data scheme, python utilities to extract data**. | ||
+ | * Contributor: | ||
+ | * Manual: [[http:// | ||
+ | |||
+ | |||
+ | == Revised features in DIRAC22 == | ||
+ | |||
+ | == Improvements == | ||
+ | * DIIS replaced by [[https:// | ||
+ | * Reference ExaCorr: J.V. Pototschnig et al., [[https:// | ||
+ | * Manual: [[http:// | ||
+ | |||
==== New features in DIRAC21 ==== | ==== New features in DIRAC21 ==== | ||
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* 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