DIRAC

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==== Authors ====

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**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
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**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,
  
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**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,
 parallellization of CI, London orbitals NMR, two-step X2C (BSSinf, DKHinf), administrator 
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**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 
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{{:developers:andre_gomes.jpg?100|}}
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**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)
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==== Contributors ====

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**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
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**Vebjørn Bakken** \\
 parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton) 
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**Jan Brandejs** \\
ORCID: [[https://orcid.org/0000-0002-2107-3095|0000-0002-2107-3095]]\\
 ExaCorr Development: Automatically generated relativistic coupled cluster
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**Chima Chibueze** \\
ORCID: [[https://orcid.org/0009-0008-3007-4808|0009-0008-3007-4808]]\\
 Relativistic coupled cluster,  ExaCorr Development : open-shell systems
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{{:developers:sebastien_dubillard.jpg?100|}}
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**Sebastien Dubillard** \\
 Pipek-Mezey localization of orbitals 
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{{:developers:ken_dyall.jpg?100|}}
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**Kenneth G. Dyall** \\
ORCID: [[https://orcid.org/0000-0002-5682-3132|0000-0002-5682-3132]]\\
 basis sets 
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**Ulf Ekström** \\
http://admol.org/uekstrom \\
 STEX, plumbing 
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**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) 
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**Thomas Enevoldsen** \\
 NMR property module, London orbitals 
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{{:developers:elke_fasshauer.jpg?100|}}
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**Elke Fasshauer** \\
ORCID: [[https://orcid.org/0000-0001-8187-6052]]\\
 FanoADC, testing 
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**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 
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**Olav Fossgaard** \\
 density functional theory module 
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**Konstantin J. Gaul** \\
https://gaulresearch.wordpress.com/ \\
ORCID: [[https://orcid.org/0000-0002-6990-6949|0000-0002-6990-6949]] \\
 P,T-odd molecular properties
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**Loïc Halbert** \\
ORCID: [[https://orcid.org/0000-0003-4257-6086|0000-0003-4257-6086]]\\
Equation of motion coupled cluster (EOMCC), core properties
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**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
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**Trygve Helgaker** \\
ORCID: [[https://orcid.org/0000-0002-5032-8392|0000-0002-5032-8392]]\\
 integral code, density functional theory module 
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**Johan Henriksson** \\
 DFT quadratic response, two-photon absorption 
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**Martin van Horn** \\
ORCID: [[https://orcid.org/0000-0002-6143-0480]]\\
Electronic circular dichroism beyond the electric dipole approximation
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**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,
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**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 
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{{:developers:stefan_knecht.jpg?100|}}
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**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
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** Stanislav Komorovsky ** \\
ORCID: [[https://orcid.org/0000-0002-5317-7200|0000-0002-5317-7200]]\\
 second-order optimization of localization functions 
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** Ossama Kullie ** \\
ORCID: [[https://orcid.org/0000-0003-3931-7235|0000-0003-3931-7235]]\\
 range-separated MP2 
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**Jon K. Laerdahl** \\
ORCID: [[https://orcid.org/0000-0002-0826-9464|0000-0002-0826-9464]]
 direct MP2 module 
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**Christoffer V. Larsen** \\
 MP2 first order properties 
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**Ernst D. Larsson** \\
ORCID: [[https://orcid.org/0000-0001-7655-2993|0000-0001-7655-2993]]\\
 Polarizable density embedding (PDE)
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**Yoon Sup Lee** \\
 relativistic effective core potentials 
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**Nanna Holmgaard List** \\
ORCID: [[https://orcid.org/0000-0002-0246-3995|0000-0002-0246-3995]]\\
 Linear absorption beyond the electric-dipole approximation 
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**Huliyar Nataraj** \\
 MRCC interface 
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**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.
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**Patrick Norman** \\
ORCID: [[https://orcid.org/0000-0002-1191-4954|0000-0002-1191-4954]]\\
 DFT quadratic response, two-photon absorption 
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{{:developers:gosia_olejniczak_profile.jpg?100|}}
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**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
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**Jeppe Olsen** \\
 large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL) 
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**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
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**Anastasios Papadopoulos** \\
ORCID: [[https://orcid.org/0000-0001-7156-1874|0000-0001-7156-1874]]\\
 ExaCorr module: (Λ)CCSD equations, ReSpect interface
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**Young Choon Park** \\
 relativistic effective core potentials 
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**Jesper K. Pedersen** \\
 modified bare-nucleus start guess 
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**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, 
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** 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 
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**Michal Repisky** \\
ORCID: [[https://orcid.org/0000-0003-0776-4137|0000-0003-0776-4137]]\\
 integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface 
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{{:developers:CarlosRocha.jpg?100|}}
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**Carlos Murilo Romero Rocha** \\
ORCID: [[https://orcid.org/0000-0002-4118-8308|0000-0002-4118-8308]]\\
 ASE interface 
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{{:developers:kenneth_ruud.png?100|}}
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**Kenneth Ruud** \\
ORCID: [[https://orcid.org/0000-0003-1006-8482|0000-0003-1006-8482]]\\
 integral code, in particular for magnetic properties (from Dalton) 
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{{:developers:pawel_salek.jpg?100|}}
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**Pawel Salek** \\
 density functional theory module 
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**Bernd Schimmelpfennig** \\
 atomic mean-field integrals (AMFI) 
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{{:developers:senjean.png?100|}}
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**Bruno Senjean** \\
[[https://orcid.org/0000-0003-1706-015X|https://orcid.org/0000-0003-1706-015X]] \\
 OpenFermion interface
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**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
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**Jetze Sikkema** \\
 xyz input module, molecular mean-field 
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{{:developers:ayaki_sunaga.jpg?100|}}
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**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
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{{:developers:andreas_thorvaldsen.gif?100|}}
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**Andreas J. Thorvaldsen** \\
 matrix multipy routines, open-ended response 
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{{:developers:joern_thyssen.jpg?100|}}
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**Jørn Thyssen** \\
 molecular gradient, open shell Hartree-Fock,
 original set-up of web pages and administration systems,
 Kramers-restricted MCSCF module 
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{{:developers:joost_van_stralen.jpg?100|}}
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**Joost van Stralen** \\
 MP2 first order properties 
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{{:developers:mlv.jpg?100|}}
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**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
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{{:developers:sebastien_villaume.jpg?100|}}
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**Sebastien Villaume** \\
ORCID: [[https://orcid.org/0000-0002-3041-076X|0000-0002-3041-076X]]\\
 linear response at imaginary frequencies 
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{{:developers:olivier_visser.jpg?100|}}
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**Olivier Visser** \\
 Configuration Interaction module (written for MOLFDIR) 
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{{:developers:lasse_k_soerensen.jpg?100|}}
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**Lasse Kragh Sørensen** \\
ORCID: [[https://orcid.org/0000-0002-1931-1867|0000-0002-1931-1867]]\\
 general order coupled cluster 
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**Toke Winther** \\
 definition of 4-component property types 
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{{:developers:shigeyoshi_yamamoto.png?100|}}
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**Shigeyoshi Yamamoto** \\
ORCID: [[https://orcid.org/0000-0003-3780-534X|0000-0003-3780-534X]]\\
 permanent and transition dipole moments module linked to COSCI/GOSCI 
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**Johann V. Pototschnig** \\
ORCID: [[https://orcid.org/0000-0002-9982-0556|0000-0002-9982-0556]]\\
 Relativistic coupled cluster, ExaCorr Development
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{{:developers:2091704298083_.pic_hd.jpg?direct&100|}}
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**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
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