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authors [2026/01/30 16:39] – aspgauthors [2026/02/20 16:56] (current) – aspg
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 https://pro.univ-lille.fr/andre-severo-pereira-gomes \\ https://pro.univ-lille.fr/andre-severo-pereira-gomes \\
 ORCID: [[https://orcid.org/0000-0002-5437-2251|0000-0002-5437-2251]]\\ ORCID: [[https://orcid.org/0000-0002-5437-2251|0000-0002-5437-2251]]\\
- Frozen-density embedding (FDE) module (DFT-in-DFT and WFT-in-DFT embedding), FDE contributions to molecular properties (electric, magnetic), equation of motion coupled cluster (EOMCC; RELCCSD and ExaCorr), CC and EOM-CC linear and non-linear response theory (ExaCorr), frozen virtual natural orbital schemes (ExaCorr)+ Frozen-density embedding (FDE) module (DFT-in-DFT and WFT-in-DFT embedding), FDE contributions to molecular properties (electric, magnetic), equation of motion coupled cluster (EOMCC; RELCCSD and ExaCorr), CC and EOM-CC response theory (ExaCorr), frozen virtual natural orbital schemes (ExaCorr)
 </columns> </columns>
  
 ==== Contributors ==== ==== Contributors ====
  
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:abe.jpg?100|}}
 +<newcolumn>
 +**Minori Abe** \\
 +ORCID: [[https://orcid.org/0000-0001-7420-9454|0000-0001-7420-9454]]\\
 + CASPT2 / RASPT2 code (improved virtual orbitals, CASCI/CASPT2, RASCI/RASPT2 functionalities)
 +</columns>
 +----
 <columns 100% first column attributes 15% second column attributes -> <columns 100% first column attributes 15% second column attributes ->
 {{::agusaucar.jpg?100|}} {{::agusaucar.jpg?100|}}
Line 133: Line 141:
 **Thomas Enevoldsen** \\ **Thomas Enevoldsen** \\
  NMR property module, London orbitals   NMR property module, London orbitals 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:fabbro2.jpg?100|}}
 +<newcolumn>
 +**Gabriele Fabbro** \\
 +ORCID: [[https://orcid.org/0009-0009-7625-7906]]\\
 + ExaCorr Development: Automatically generated high-order relativistic coupled-cluster expectation values. 
 </columns> </columns>
 ---- ----
Line 191: Line 207:
 ORCID: [[https://orcid.org/0000-0002-5032-8392|0000-0002-5032-8392]]\\ ORCID: [[https://orcid.org/0000-0002-5032-8392|0000-0002-5032-8392]]\\
  integral code, density functional theory module   integral code, density functional theory module 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Benjamin Helmich-Paris** \\
 +ORCID: [[https://orcid.org/0000-0002-3616-9671|0000-0002-3616-9671]]\\
 +Relativistic Cholesky-decomposed density matrix MP2, Laplace transform code.
 </columns> </columns>
 ---- ----
Line 215: Line 238:
 ORCID: [[https://orcid.org/0000-0002-8038-6489|0000-0002-8038-6489]]\\ ORCID: [[https://orcid.org/0000-0002-8038-6489|0000-0002-8038-6489]]\\
  two-component Hamiltonians, London orbitals, maintenance and bugfixing,  two-component Hamiltonians, London orbitals, maintenance and bugfixing,
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:iwamuro.jpeg?100|}}
 +<newcolumn>
 +**Sumika Iwamuro** \\
 +CASPT2 / RASPT2 code (improved virtual orbitals, CASCI/CASPT2, RASCI/RASPT2 functionalities) 
 </columns> </columns>
 ---- ----
Line 269: Line 299:
 ORCID: [[https://orcid.org/0000-0001-7655-2993|0000-0001-7655-2993]]\\ ORCID: [[https://orcid.org/0000-0001-7655-2993|0000-0001-7655-2993]]\\
  Polarizable density embedding (PDE)  Polarizable density embedding (PDE)
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Maxime Le ** \\
 +ORCID: [[https://orcid.org/0009-0002-0790-6211|0009-0002-0790-6211]] \\
 + ExaCorr code: frozen virtual natural orbitals for excited states and response properties
 </columns> </columns>
 ---- ----
Line 275: Line 312:
 **Yoon Sup Lee** \\ **Yoon Sup Lee** \\
  relativistic effective core potentials   relativistic effective core potentials 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +** Thomas Lejeune** \\
 +ORCID: [[https://orcid.org/0000-0002-1385-406X|0000-0002-1385-406X]]\\
 + ExaCorr code: CIS(D) energies
 </columns> </columns>
 ---- ----
Line 283: Line 327:
 ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\ ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\
  Linear absorption beyond the electric-dipole approximation   Linear absorption beyond the electric-dipole approximation 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Yasuto Masuda** \\
 +CASPT2 / RASPT2 code (improved virtual orbitals, CASCI/CASPT2, RASCI/RASPT2 functionalities) 
 </columns> </columns>
 ---- ----
Line 297: Line 347:
 ORCID: [[https://orcid.org/0000-0003-3628-0609|0000-0003-3628-0609]]\\ ORCID: [[https://orcid.org/0000-0003-3628-0609|0000-0003-3628-0609]]\\
 General one-electron property modules for expectation values over RAS-CI and KR-CI wave-functions. Specific modules for Magnetic hyperfine structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction. General one-electron property modules for expectation values over RAS-CI and KR-CI wave-functions. Specific modules for Magnetic hyperfine structure, Ne-SPS interaction constant, and Nuclear Magnetic-Quadrupole Moment interaction as expectation values over KR-CI wave-fuction.
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{:developers:noda.jpeg?100|}}
 +<newcolumn>
 +** Kohei Noda ** \\
 +https://kohei-noda-qcrg.github.io \\
 +CASPT2 / RASPT2 code (improved virtual orbitals, CASCI/CASPT2, RASCI/RASPT2 functionalities) 
 </columns> </columns>
 ---- ----
Line 305: Line 363:
 ORCID: [[https://orcid.org/0000-0002-1191-4954|0000-0002-1191-4954]]\\ ORCID: [[https://orcid.org/0000-0002-1191-4954|0000-0002-1191-4954]]\\
  DFT quadratic response, two-photon absorption   DFT quadratic response, two-photon absorption 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +<newcolumn>
 +**Andreas Nyvang** \\
 +KRCI code
 </columns> </columns>
 ---- ----
Line 320: Line 384:
 <newcolumn> <newcolumn>
 **Jeppe Olsen** \\ **Jeppe Olsen** \\
 +ORCID: [[https://orcid.org/0000-0002-0465-447X|0000-0002-0465-447X]] \\
  large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL)   large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL) 
 </columns> </columns>
Line 361: Line 426:
  Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction  Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction
  (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD,   (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD, 
 +</columns>
 +----
 +<columns 100% first column attributes 15% second column attributes ->
 +{{::pototschnig.jpg?direct&100|}}
 +<newcolumn>
 +**Johann V. Pototschnig** \\
 +ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]\\
 + Relativistic coupled cluster, ExaCorr Development
 </columns> </columns>
 ---- ----
Line 508: Line 581:
 ORCID: [[https://orcid.org/0000-0003-3780-534X|0000-0003-3780-534X]]\\ ORCID: [[https://orcid.org/0000-0003-3780-534X|0000-0003-3780-534X]]\\
  permanent and transition dipole moments module linked to COSCI/GOSCI   permanent and transition dipole moments module linked to COSCI/GOSCI 
-</columns> 
----- 
-<columns 100% first column attributes 15% second column attributes -> 
-{{::pototschnig.jpg?direct&100|}} 
-<newcolumn> 
-**Johann V. Pototschnig** \\ 
-ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]\\ 
- Relativistic coupled cluster, ExaCorr Development 
 </columns> </columns>
 ---- ----
Line 523: Line 588:
 **Xiang Yuan** \\ **Xiang Yuan** \\
 ORCID: [[https://orcid.org/0000-0001-8928-9872|0000-0001-8928-9872]]\\ ORCID: [[https://orcid.org/0000-0001-8928-9872|0000-0001-8928-9872]]\\
- Relativistic coupled cluster,  ExaCorr Development : MP2 frozen natural orbitals;+ Relativistic coupled cluster,  ExaCorr Development : Frozen virtual natural orbitals for ground and excited states, response properties;
 Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption
 </columns> </columns>
authors.1769791158.txt.gz · Last modified: 2026/01/30 16:39 by aspg
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