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Authors

Trond Saue
http://dirac.ups-tlse.fr/saue
ORCID: 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


Lucas Visscher
https://research.vu.nl/en/persons/l-visscher
ORCID: 0000-0002-7748-6243
general structure, relativistic coupled cluster methods, direct CI module, spinfree Dirac equation, index transformation routines, interfaces,


Hans Jørgen Aagaard Jensen
http://www.sdu.dk/staff/hjj.aspx
ORCID: 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


Radovan Bast
https://bast.fr
ORCID: 0000-0002-7658-1847
SDFT linear and quadratic response, higher order response properties, visualization, PV NMR properties, XC evaluation, CMake framework, testing, dashboard, website


Andre Severo Pereira Gomes
https://pro.univ-lille.fr/andre-severo-pereira-gomes
ORCID: 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)

Contributors

Ignacio A. Aucar
https://imit.conicet.gov.ar/en_aucar-i-agustin/?lan=en
ORCID: 0000-0003-3501-0957
Nuclear spin-rotation constants, molecular rotational g-tensors


Vebjørn Bakken
parallelization of direct MP2 module, symmetry recognition and geometry optimization (from Dalton)


Sebastien Dubillard
Pipek-Mezey localization of orbitals


Kenneth G. Dyall
ORCID: 0000-0002-5682-3132
basis sets


Ulf Ekström
http://admol.org/uekstrom
STEX, plumbing


Ephraim Eliav
Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC)


Thomas Enevoldsen
NMR property module, London orbitals


Elke Fasshauer
ORCID: 0000-0002-6227-8476
FanoADC, testing


Timo Fleig
http://dirac.ups-tlse.fr/fleig/
ORCID: 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


Olav Fossgaard
density functional theory module


Loïc Halbert
ORCID: 0000-0003-4257-6086
Equation of motion coupled cluster (EOMCC), core properties


Erik Donovan Hedegård
ORCID: 0000-0002-3868-1206
http://www.teokem.lu.se/people/postdocs/hedegaard/
polarizable embedding


Trygve Helgaker
integral code, density functional theory module


Johan Henriksson
DFT quadratic response, two-photon absorption


Martin van Horn
ORCID: https://orcid.org/0000-0002-6143-0480
Electronic circular dichroism beyond the electric dipole approximation


Miroslav Iliaš
web: http://www.fpv.umb.sk/en/milias/
ORCID: 0000-0002-8038-6489
two-component Hamiltonians, London orbitals, maintenance and bugfixing,


Christoph R. Jacob
http://www.christophjacob.eu
ORCID: 0000-0002-6227-8476
frozen-density embedding and WFT-in-DFT embedding


Stefan Knecht
http://stefanknecht.xyz
ORCID: 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


Stanislav Komorovsky
second-order optimization of localization functions


Ossama Kullie
range-separated MP2


Jon K. Laerdahl
direct MP2 module


Christoffer V. Larsen
MP2 first order properties


Yoon Sup Lee
relativistic effective core potentials


Nanna Holmgaard List
ORCID: 0000-0002-0246-3995
Linear absorption beyond the electric-dipole approximation


Huliyar Nataraj
MRCC interface


Malaya Kumar Nayak
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.


Patrick Norman
DFT quadratic response, two-photon absorption


Gosia Olejniczak
https://gosiao.github.io/
ORCID: 0000-0002-8370-9570
DFT magnetic properties, frozen density embedding


Jeppe Olsen
large scale Configuration Interaction and density matrix modules (LUCITA, LUCIAREL)


Jógvan Magnus Haugaard Olsen
https://orbit.dtu.dk/en/persons/j%C3%B3gvan-magnus-haugaard-olsen
ORCID: 0000-0001-7487-944X
polarizable embedding


Anastasios Papadopoulos
ExaCorr module: (Λ)CCSD equations, ReSpect interface


Young Choon Park
relativistic effective core potentials


Jesper K. Pedersen
modified bare-nucleus start guess


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,


Roberto Di Remigio
ORCID: 0000-0002-5452-9239
Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential


Michal Repisky
ORCID: 0000-0003-0776-4137
integral library InteRest, X-AMFI X2C Hamiltonian, ReSpect interface


Kenneth Ruud
ORCID: 0000-0003-1006-8482
integral code, in particular for magnetic properties (from Dalton)


Pawel Salek
density functional theory module


Bernd Schimmelpfennig
atomic mean-field integrals (AMFI)


Bruno Senjean
https://orcid.org/0000-0003-1706-015X
OpenFermion interface


Avijit Shee
https://orcid.org/0000-0001-5042-3843
General tensor contraction infrastucture in RELCCSD, CC expectation values


Jetze Sikkema
xyz input module, molecular mean-field


Ayaki Sunaga
https://researchmap.jp/asunaga/?lang=en
ORCID: 0000-0002-3802-680X
atomic supersymmetry


Andreas J. Thorvaldsen
matrix multipy routines, open-ended response


Jørn Thyssen
molecular gradient, open shell Hartree-Fock, original set-up of web pages and administration systems, Kramers-restricted MCSCF module


Joost van Stralen
MP2 first order properties


Marta L. Vidal
https://www.dtu.dk/service/telefonbog/person?id=129401&tab=2&qt=dtupublicationquery
ORCID: 0000-0002-6227-8476
Equation of motion coupled cluster (EOMCC), core properties


Sebastien Villaume
linear response at imaginary frequencies


Olivier Visser
Configuration Interaction module (written for MOLFDIR)


Lasse Kragh Sørensen
general order coupled cluster


Toke Winther
definition of 4-component property types


Shigeyoshi Yamamoto
permanent and transition dipole moments module linked to COSCI/GOSCI


Johann V. Pototschnig
ORCID: 0000-0002-9982-0556
Relativistic coupled cluster, ExaCorr Development


Xiang Yuan
ORCID: 0000-0001-8928-9872
Relativistic coupled cluster, ExaCorr Development : MP2 frozen natural orbitals


Chima Chibueze
Relativistic coupled cluster, ExaCorr Development : open-shell systems

authors.txt · Last modified: 2022/01/27 09:18 by timo.fleig