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Trond 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
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
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
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
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)


Ignacio A. Aucar
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)

Jan Brandejs
ORCID: 0000-0002-2107-3095
ExaCorr Development: Automatically generated relativistic coupled cluster

Chima Chibueze
ORCID: 0009-0008-3007-4808
Relativistic coupled cluster, ExaCorr Development : open-shell systems

Sebastien Dubillard
Pipek-Mezey localization of orbitals

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

Ulf Ekström
STEX, plumbing

Ephraim Eliav
ORCID: 0000-0002-2656-4934
Fock space Coupled Cluster (FSCC), Intermediate Hamiltonian Fock space coupled cluster (IH-FSCC)

Thomas Enevoldsen
NMR property module, London orbitals

Elke Fasshauer
FanoADC, testing

Timo 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
polarizable embedding

Trygve Helgaker
ORCID: 0000-0002-5032-8392
integral code, density functional theory module

Johan Henriksson
DFT quadratic response, two-photon absorption

Martin van Horn
Electronic circular dichroism beyond the electric dipole approximation

Miroslav Iliaš
ORCID: 0000-0002-8038-6489
two-component Hamiltonians, London orbitals, maintenance and bugfixing,

Christoph R. Jacob
ORCID: 0000-0002-6227-8476
frozen-density embedding and WFT-in-DFT embedding

Stefan Knecht
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
ORCID: 0000-0002-5317-7200
second-order optimization of localization functions

Ossama Kullie
ORCID: 0000-0003-3931-7235
range-separated MP2

Jon K. Laerdahl
ORCID: 0000-0002-0826-9464 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
ORCID: 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.

Patrick Norman
ORCID: 0000-0002-1191-4954
DFT quadratic response, two-photon absorption

Gosia Olejniczak
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
ORCID: 0000-0001-7487-944X
polarizable embedding

Anastasios Papadopoulos
ORCID: 0000-0001-7156-1874
ExaCorr module: (Λ)CCSD equations, ReSpect interface

Young Choon Park
relativistic effective core potentials

Jesper K. Pedersen
modified bare-nucleus start guess

Markus Pernpointner
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 Eikås
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
OpenFermion interface

Avijit Shee
General tensor contraction infrastucture in RELCCSD, CC expectation values

Jetze Sikkema
xyz input module, molecular mean-field

Ayaki Sunaga
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
ORCID: 0000-0003-0653-2078
Equation of motion coupled cluster (EOMCC), core properties

Sebastien Villaume
ORCID: 0000-0002-3041-076X
linear response at imaginary frequencies

Olivier Visser
Configuration Interaction module (written for MOLFDIR)

Lasse Kragh Sørensen
ORCID: 0000-0002-1931-1867
general order coupled cluster

Toke Winther
definition of 4-component property types

Shigeyoshi Yamamoto
ORCID: 0000-0003-3780-534X
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; Equation-of-motion energy, coupled cluster response: linear and quadratic (damped) response properties, two-photon absorption

authors.txt · Last modified: 2024/04/25 09:32 by elke

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