features
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features [2024/02/21 14:55] – tsaue | features [2024/02/21 16:21] (current) – aspg | ||
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* Contributors: | * Contributors: | ||
* Reference: Xiang Yuan, Loic Halbert, Johann Valentin Pototschnig, | * Reference: Xiang Yuan, Loic Halbert, Johann Valentin Pototschnig, | ||
- | * Manual: CCCILR | + | * Manual: CCCILR |
* Tutorial: not yet available; please have a look at examples in the testset. | * Tutorial: not yet available; please have a look at examples in the testset. | ||
* Calculation of quadratic response properties CCSD wavefunctions. | * Calculation of quadratic response properties CCSD wavefunctions. | ||
* Contributors: | * 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:// | * 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 | + | * Manual: CCCIQR |
* Tutorial: not yet available; please have a look at examples in the testset. | * 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), | * Calculation of energies with equation of motion coupled cluster for excitation (EOM-EE-CCSD), | ||
* Contributors: | * Contributors: | ||
* Reference: Xiang Yuan, PhD thesis (2024), https:// | * Reference: Xiang Yuan, PhD thesis (2024), https:// | ||
- | * Manual: EXEOM http://www.diracprogram.org/ | + | * Manual: EXEOM https:// |
* Tutorial: not yet available; please have a look at examples in the testset. | * Tutorial: not yet available; please have a look at examples in the testset. | ||
* Two-body reduced density matrix for CCSD ground-state wavefunctions. | * Two-body reduced density matrix for CCSD ground-state wavefunctions. | ||
* Contributors: | * Contributors: | ||
- | * Manual: GS2RDM | + | * Manual: GS2RDM |
* Tutorial: not yet available; please have a look at examples in the testset. | * Tutorial: not yet available; please have a look at examples in the testset. | ||
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* Restart from density matrices of CC for first-order properties. | * Restart from density matrices of CC for first-order properties. | ||
* Contributors: | * Contributors: | ||
- | * Manual: | + | * Manual: |
* Update of DIRAC schema which defines the information stored on CHECKPOINT.h5. | * Update of DIRAC schema which defines the information stored on CHECKPOINT.h5. | ||
* Essential symmetry information added. | * Essential symmetry information added. | ||
- | * MO coefficients for C1 symmetry optionally stored for restarts without use of symmetry. | + | * MO coefficients for C< |
* Occupation of spinors in SCF added. | * Occupation of spinors in SCF added. | ||
* Non-default property integrals stored on separate file to reduce the size of the checkpoint file. | * Non-default property integrals stored on separate file to reduce the size of the checkpoint file. |
features.txt · Last modified: 2024/02/21 16:21 by aspg