features
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| Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
| 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. | ||
| | | ||
| Line 27: | Line 27: | ||
| * 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 C: | + | * 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