features
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features [2023/02/21 15:46] – tsaue | features [2024/02/21 16:21] (current) – aspg | ||
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+ | ==== New features in DIRAC24 ==== | ||
+ | |||
+ | * New functionality with ExaCorr: | ||
+ | * Calculation of linear response properties with CCSD wavefunctions. | ||
+ | * Contributors: | ||
+ | * Reference: Xiang Yuan, Loic Halbert, Johann Valentin Pototschnig, | ||
+ | * Manual: CCCILR https:// | ||
+ | * Tutorial: not yet available; please have a look at examples in the testset. | ||
+ | * Calculation of quadratic response properties CCSD wavefunctions. | ||
+ | * Contributors: | ||
+ | * Reference: Xiang Yuan, Loic Halbert, Lucas Visscher, and Andre Severo Pereira Gomes, Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory, J. Chem. Theory Comput. 19, 9248 (2023) https:// | ||
+ | * Manual: CCCIQR https:// | ||
+ | * Tutorial: not yet available; please have a look at examples in the testset. | ||
+ | * Calculation of energies with equation of motion coupled cluster for excitation (EOM-EE-CCSD), | ||
+ | * Contributors: | ||
+ | * Reference: Xiang Yuan, PhD thesis (2024), https:// | ||
+ | * Manual: EXEOM https:// | ||
+ | * Tutorial: not yet available; please have a look at examples in the testset. | ||
+ | * Two-body reduced density matrix for CCSD ground-state wavefunctions. | ||
+ | * Contributors: | ||
+ | * Manual: GS2RDM https:// | ||
+ | * Tutorial: not yet available; please have a look at examples in the testset. | ||
+ | | ||
+ | |||
+ | == Revised features in DIRAC24 == | ||
+ | |||
+ | * Restart from density matrices of CC for first-order properties. | ||
+ | * Contributors: | ||
+ | * Manual: RDCCDM https:// | ||
+ | * Update of DIRAC schema which defines the information stored on CHECKPOINT.h5. | ||
+ | * Essential symmetry information added. | ||
+ | * MO coefficients for C< | ||
+ | * Occupation of spinors in SCF added. | ||
+ | * Non-default property integrals stored on separate file to reduce the size of the checkpoint file. | ||
+ | * Contributors: | ||
+ | |||
+ | == Improvements == | ||
+ | |||
+ | * Support for AMD GPUs with ExaCorr (TAL-SH, work in progress to enable distributed calculations with ExaTensor), in addition to the NVIDIA GPU support (TAL-SH and ExaTensor). | ||
+ | * Contributors: | ||
+ | * For further information on ExaTensor and TAL-SH as used in DIRAC, see https:// | ||
+ | * Note : ROCM versions 5.7+ should be used. Earlier ROCM versions may result in code that compiles but may show runtime errors (e.g. HSA_STATUS_ERROR_MEMORY_APERTURE_VIOLATION, | ||
+ | |||
+ | |||
==== New features in DIRAC23 ==== | ==== New features in DIRAC23 ==== | ||
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* Contributor: | * Contributor: | ||
- | * Basis set library has been extended with basis sets with diffuse functions for s and d blocks, dyall.aXNz basis sets. | + | * Basis set library has been extended with basis sets with diffuse functions for s and d blocks, dyall.aXNz basis sets. The Dyall basis sets can now be downloaded from the [[https:// |
* Contributor: | * Contributor: | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg