DIRAC

This page is read only. You can view the source, but not change it. Ask your administrator if you think this is wrong.
==== Authors ====

<columns 100% first column attributes 15% second column attributes ->
{{::saue2011.jpg?100|}}
<newcolumn>
**Trond Saue** \\
http://dirac.ups-tlse.fr/saue \\
ORCID: [[https://orcid.org/0000-0001-6407-0305|0000-0001-6407-0305]]\\
 general structure, closed-shell Hartree-Fock, density functional theory module,
 quaternion symmetry scheme, wave function analysis
 (Mulliken/projection/visualization), expectation values, linear response module,
 effective QED potentials
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:visscher.jpg?100|}}
<newcolumn>
**Lucas Visscher** \\
https://sites.google.com/view/qcvu/home \\
ORCID: [[https://orcid.org/0000-0002-7748-6243|0000-0002-7748-6243]]\\
 general structure, relativistic coupled cluster methods, direct CI module,
 spinfree Dirac equation, index transformation routines, interfaces
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:hjj.jpg?100|}}
<newcolumn>
**Hans Jørgen Aagaard Jensen** \\
http://www.sdu.dk/staff/hjj.aspx \\
ORCID: [[http://orcid.org/0000-0002-8743-7381|0000-0002-8743-7381]]\\
 general structure, quaternion symmetry scheme, linear response module, quadratic response module,
 open-shell Hartree-Fock, Kramers-restricted MCSCF,
 4c ESR,
 parallelization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{radovan-bast.jpg?100|}}
<newcolumn>
**Radovan Bast** \\
https://bast.fr \\
ORCID: [[https://orcid.org/0000-0002-7658-1847|0000-0002-7658-1847]]\\
 SDFT linear and quadratic response, higher order response properties, visualization,
 PV NMR properties, XC evaluation, CMake framework, testing, dashboard, website
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:andre_gomes.jpg?100|}}
<newcolumn>
**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]]\\
 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)
</columns>

==== Contributors ====

<columns 100% first column attributes 15% second column attributes ->
{{::agusaucar.jpg?100|}}
<newcolumn>
**Ignacio A. Aucar** \\
https://imit.conicet.gov.ar/en_aucar-i-agustin/?lan=en \\
ORCID: [[https://orcid.org/0000-0003-3501-0957|0000-0003-3501-0957]]\\
 Nuclear spin-rotation constants, molecular rotational g-tensors
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{::jjaucar.jpg?100|}}
<newcolumn>
**Juan J. Aucar** \\
ORCID: [[https://orcid.org/0000-0002-9065-2242|0000-0002-9065-2242]]\\
Parity-violating effects in electric field gradients
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:vebjoern_bakken.jpg?100|}}
<newcolumn>
**Vebjørn Bakken** \\
 parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton) 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:2092704299.jpg?direct&100|}}
<newcolumn>
**Jan Brandejs** \\
https://janbrandejs.github.io \\
ORCID: [[https://orcid.org/0000-0002-2107-3095|0000-0002-2107-3095]]\\
 ExaCorr Development: Automatically generated relativistic coupled cluster
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{::chima.jpg?direct&100 |}}
<newcolumn>
**Chima Chibueze** \\
ORCID: [[https://orcid.org/0009-0008-3007-4808|0009-0008-3007-4808]]\\
 Relativistic coupled cluster,  ExaCorr Development: open-shell systems
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:sebastien_dubillard.jpg?100|}}
<newcolumn>
**Sebastien Dubillard** \\
 Pipek-Mezey localization of orbitals 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:ken_dyall.jpg?100|}}
<newcolumn>
**Kenneth G. Dyall** \\
ORCID: [[https://orcid.org/0000-0002-5682-3132|0000-0002-5682-3132]]\\
 basis sets 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:ulf_ekstroem.jpg?100|}}
<newcolumn>
**Ulf Ekström** \\
http://admol.org/uekstrom \\
 STEX, plumbing 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:ephraim_eliav.jpg?100|}}
<newcolumn>
**Ephraim Eliav** \\
ORCID: [[https://orcid.org/0000-0002-2656-4934|0000-0002-2656-4934]]\\
 Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC) 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:thomas_enevoldsen.jpg?100|}}
<newcolumn>
**Thomas Enevoldsen** \\
 NMR property module, London orbitals 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:elke_fasshauer.jpg?100|}}
<newcolumn>
**Elke Fasshauer** \\
ORCID: [[https://orcid.org/0000-0001-8187-6052]]\\
 FanoADC, testing 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:timo_fleig.jpg?100|}}
<newcolumn>
**Timo Fleig** \\
http://dirac.ups-tlse.fr/fleig/ \\
ORCID: [[https://orcid.org/0000-0001-6002-2920|0000-0001-6002-2920]]\\
 Large-scale Configuration Interaction codes (LUCITA, LUCIAREL in KR-MCSCF and KR-CI),
 atomic and molecular hyperfine interactions, P,T-violating properties in KR-CI 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Olav Fossgaard** \\
 density functional theory module 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{::kgaul.jpg?100|}}
<newcolumn>
**Konstantin J. Gaul** \\
https://gaulresearch.wordpress.com/ \\
ORCID: [[https://orcid.org/0000-0002-6990-6949|0000-0002-6990-6949]] \\
 P,T-odd molecular properties
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{::halbert.jpeg?100|}}
<newcolumn>
**Loïc Halbert** \\
ORCID: [[https://orcid.org/0000-0003-4257-6086|0000-0003-4257-6086]]\\
Equation of motion coupled cluster (EOMCC), core properties
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:erik_hedegard.jpg?100|}}
<newcolumn>
**Erik Donovan Hedegård** \\
ORCID: [[https://orcid.org/0000-0002-3868-1206|0000-0002-3868-1206]]\\
http://www.teokem.lu.se/people/postdocs/hedegaard/ \\
 polarizable embedding
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:thelgaker.jpeg?100|}}
<newcolumn>
**Trygve Helgaker** \\
ORCID: [[https://orcid.org/0000-0002-5032-8392|0000-0002-5032-8392]]\\
 integral code, density functional theory module 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:johan_henriksson.jpg?100|}}
<newcolumn>
**Johan Henriksson** \\
 DFT quadratic response, two-photon absorption 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{::martin_vanhorn.jpg?100|}}
<newcolumn>
**Martin van Horn** \\
ORCID: [[https://orcid.org/0000-0002-6143-0480]]\\
Electronic circular dichroism beyond the electric dipole approximation
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:miro_ilias.jpg?100|}}
<newcolumn>
**Miroslav Iliaš** \\
web: http://www.fpv.umb.sk/en/milias/ \\
ORCID: [[https://orcid.org/0000-0002-8038-6489|0000-0002-8038-6489]]\\
 two-component Hamiltonians, London orbitals, maintenance and bugfixing,
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:christoph_jacob.jpg?100|}}
<newcolumn>
**Christoph R. Jacob** \\
http://www.christophjacob.eu \\
ORCID: [[https://orcid.org/0000-0002-6227-8476|0000-0002-6227-8476]]\\
 frozen-density embedding and WFT-in-DFT embedding 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:stefan_knecht.jpg?100|}}
<newcolumn>
**Stefan Knecht** \\
[[http://stefanknecht.xyz|http://stefanknecht.xyz]] \\
ORCID: [[https://orcid.org/0000-0001-9818-2372|0000-0001-9818-2372]]\\
 general parallel framework, parallel KRMCSCF/KRCI/KRCI property modules, X2C Hamiltonian (regular,local, molecular mean-field), X-AMFI, relativistic DMRG, +Q corrections for KRCI
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
** Stanislav Komorovsky ** \\
ORCID: [[https://orcid.org/0000-0002-5317-7200|0000-0002-5317-7200]]\\
 second-order optimization of localization functions 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
** Ossama Kullie ** \\
ORCID: [[https://orcid.org/0000-0003-3931-7235|0000-0003-3931-7235]]\\
 range-separated MP2 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:jon_k_laerdahl.png?100|}}
<newcolumn>
**Jon K. Laerdahl** \\
ORCID: [[https://orcid.org/0000-0002-0826-9464|0000-0002-0826-9464]]
 direct MP2 module 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Christoffer V. Larsen** \\
 MP2 first order properties 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:ernstdlarsson.jpg?100|}}
<newcolumn>
**Ernst D. Larsson** \\
ORCID: [[https://orcid.org/0000-0001-7655-2993|0000-0001-7655-2993]]\\
 Polarizable density embedding (PDE)
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Yoon Sup Lee** \\
 relativistic effective core potentials 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:nanna_holmgaard_list.png?100|}}
<newcolumn>
**Nanna Holmgaard List** \\
ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\
 Linear absorption beyond the electric-dipole approximation 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Huliyar Nataraj** \\
 MRCC interface 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:malaya.jpg?100|}}
<newcolumn>
**Malaya Kumar Nayak** \\
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.
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:patrick_norman.jpg?100|}}
<newcolumn>
**Patrick Norman** \\
ORCID: [[https://orcid.org/0000-0002-1191-4954|0000-0002-1191-4954]]\\
 DFT quadratic response, two-photon absorption 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:gosia_olejniczak_profile.jpg?100|}}
<newcolumn>
**Gosia Olejniczak** \\
[[https://gosiao.github.io/|https://gosiao.github.io/]]\\
ORCID: [[https://orcid.org/0000-0002-8370-9570|0000-0002-8370-9570]]\\
 DFT magnetic properties, frozen density embedding
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:jeppe_olsen.jpg?100|}}
<newcolumn>
**Jeppe Olsen** \\
 large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL) 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:jmho.jpg?100|}}
<newcolumn>
**Jógvan Magnus Haugaard Olsen** \\
https://orbit.dtu.dk/en/persons/j%C3%B3gvan-magnus-haugaard-olsen \\
ORCID: [[https://orcid.org/0000-0001-7487-944X|0000-0001-7487-944X]]\\
 polarizable embedding
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:anastasios_papadopoulos.jpg?100|}}
<newcolumn>
**Anastasios Papadopoulos** \\
ORCID: [[https://orcid.org/0000-0001-7156-1874|0000-0001-7156-1874]]\\
 ExaCorr module: (Λ)CCSD equations, ReSpect interface
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:young_choon_park.jpg?100|}}
<newcolumn>
**Young Choon Park** \\
 relativistic effective core potentials 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:jesper_k_pedersen.jpg?100|}}
<newcolumn>
**Jesper K. Pedersen** \\
 modified bare-nucleus start guess 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:markus_pernpointner.jpg?100|}}
<newcolumn>
**Markus Pernpointner** \\
http://www.pci.uni-heidelberg.de/tc/usr/markus/ \\
 Relativistic one- and two-particle propagator in the Algebraic Diagrammatic Construction
 (RELADC module), Parallelization of the four-component coupled cluster code RELCCSD, 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:roberto-di-remigio.jpg?100|}}
<newcolumn>
** Roberto Di Remigio Eikås ** \\
ORCID: [[https://orcid.org/0000-0002-5452-9239|0000-0002-5452-9239]]\\
 Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:MichalRepisky.jpg?100|}}
<newcolumn>
**Michal Repisky** \\
ORCID: [[https://orcid.org/0000-0003-0776-4137|0000-0003-0776-4137]]\\
 integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:CarlosRocha.jpg?100|}}
<newcolumn>
**Carlos Murilo Romero Rocha** \\
ORCID: [[https://orcid.org/0000-0002-4118-8308|0000-0002-4118-8308]]\\
 ASE interface 
</columns>

----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:kenneth_ruud.png?100|}}
<newcolumn>
**Kenneth Ruud** \\
ORCID: [[https://orcid.org/0000-0003-1006-8482|0000-0003-1006-8482]]\\
 integral code, in particular for magnetic properties (from Dalton) 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:pawel_salek.jpg?100|}}
<newcolumn>
**Pawel Salek** \\
 density functional theory module 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Bernd Schimmelpfennig** \\
 atomic mean-field integrals (AMFI) 
</columns>
--------
<columns 100% first column attributes 15% second column attributes ->
{{:developers:senjean.png?100|}}
<newcolumn>
**Bruno Senjean** \\
[[https://orcid.org/0000-0003-1706-015X|https://orcid.org/0000-0003-1706-015X]] \\
 OpenFermion interface
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:headshot.jpg?200|}}
<newcolumn>
**Avijit Shee** \\
[[https://orcid.org/0000-0001-5042-3843|https://orcid.org/0000-0001-5042-3843]] \\
 General tensor contraction infrastucture in RELCCSD, CC expectation values
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:jetze_sikkema.jpg?100|}}
<newcolumn>
**Jetze Sikkema** \\
 xyz input module, molecular mean-field 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:ayaki_sunaga.jpg?100|}}
<newcolumn>
**Ayaki Sunaga** \\
https://researchmap.jp/asunaga/?lang=en \\
ORCID: [[https://orcid.org/0000-0002-3802-680X|0000-0002-3802-680X]]\\
 atomic supersymmetry, effective QED potentials
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:andreas_thorvaldsen.gif?100|}}
<newcolumn>
**Andreas J. Thorvaldsen** \\
 matrix multipy routines, open-ended response 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:joern_thyssen.jpg?100|}}
<newcolumn>
**Jørn Thyssen** \\
 molecular gradient, open shell Hartree-Fock,
 original set-up of web pages and administration systems,
 Kramers-restricted MCSCF module 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:joost_van_stralen.jpg?100|}}
<newcolumn>
**Joost van Stralen** \\
 MP2 first order properties 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:mlv.jpg?100|}}
<newcolumn>
**Marta L. Vidal** \\
[[https://www.dtu.dk/service/telefonbog/person?id=129401&tab=2&qt=dtupublicationquery]] \\
ORCID: [[https://orcid.org/0000-0003-0653-2078|0000-0003-0653-2078]]\\
Equation of motion coupled cluster (EOMCC), core properties
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:sebastien_villaume.jpg?100|}}
<newcolumn>
**Sebastien Villaume** \\
ORCID: [[https://orcid.org/0000-0002-3041-076X|0000-0002-3041-076X]]\\
 linear response at imaginary frequencies 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:olivier_visser.jpg?100|}}
<newcolumn>
**Olivier Visser** \\
 Configuration Interaction module (written for MOLFDIR) 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:lasse_k_soerensen.jpg?100|}}
<newcolumn>
**Lasse Kragh Sørensen** \\
ORCID: [[https://orcid.org/0000-0002-1931-1867|0000-0002-1931-1867]]\\
 general order coupled cluster 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
<newcolumn>
**Toke Winther** \\
 definition of 4-component property types 
</columns>
----
<columns 100% first column attributes 15% second column attributes ->
{{:developers:shigeyoshi_yamamoto.png?100|}}
<newcolumn>
**Shigeyoshi Yamamoto** \\
ORCID: [[https://orcid.org/0000-0003-3780-534X|0000-0003-3780-534X]]\\
 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 100% first column attributes 15% second column attributes ->
{{:developers:2091704298083_.pic_hd.jpg?direct&100|}}
<newcolumn>
**Xiang Yuan** \\
ORCID: [[https://orcid.org/0000-0001-8928-9872|0000-0001-8928-9872]]\\
 Relativistic coupled cluster,  ExaCorr Development : MP2 frozen natural orbitals;
Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption
</columns>