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Trond Saue
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
general structure, relativistic coupled cluster methods, Lévy-Leblond equation, spinfree Dirac equation, 4-index transformation module, direct CI module (from MOLFDIR)

Hans Jørgen Aagaard Jensen
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
SDFT linear and quadratic response, higher order response properties, visualization, PV NMR properties, XC evaluation, cmake framework, testing, dashboard, website


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

Sebastien Dubillard
Pipek-Mezey localization of orbitals

Kenneth G. Dyall
basis sets

Ulf Ekström
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
FanoADC, testing

Timo Fleig
large-scale electron correlation modules, Configuration Interaction (LUCITA, LUCIAREL), LUCIAREL in KR-MCSCF, contributions to General-Order Coupled Cluster, linear-response CC for excitation energies, electron EDM enhancement factors as KR-CI expectation values

Olav Fossgaard
density functional theory module

Andre Severo Pereira Gomes
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)

Erik Donovan Hedegård
polarizable embedding

Trygve Helgaker
integral code, density functional theory module

Johan Henriksson
DFT quadratic response, two-photon absorption

Miroslav Iliaš
two-component Hamiltonians, London orbitals, maintenance and bugfixing,

Christoph R. Jacob
frozen-density embedding and WFT-in-DFT embedding

Stefan Knecht
personal home page

  • general parallel framework
  • parallel KRMCSCF/KRCI/KRCI property modules
  • X2C Hamiltonian (regular,local,molecular mean-field)
  • relativistic DMRG
  • +Q corrections for KRCI

in progress: 2e-picture-change corrections for the X2C Hamiltonian, state-average DMRG-SCF/MCSCF, relativistic short-range DFT-long-range MCSCF (relMCDFT), relNEVPT2

Stanislav Komorovský
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

Huliyar Nataraj
MRCC interface

Malaya Kumar Nayak
A general one-electron property module as expectation value over RAS-CI wave-function, Magnetic hyperfine structure and Ne-SPS interaction constants as expectation values over KR-CI method

Patrick Norman
DFT quadratic response, two-photon absorption

Gosia Olejniczak
DFT magnetic properties, frozen density embedding

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

Jógvan Magnus H. Olsen
polarizable embedding

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
Polarizable Continuum Model (PCM) for solvent effects, electrostatic potential

Kenneth Ruud
integral code, in particular for magnetic properties (from Dalton)

Pawel Salek
density functional theory module

Bernd Schimmelpfennig
atomic mean-field integrals (AMFI)

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

Jetze Sikkema
xyz input module, molecular mean-field

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

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

authors.1544507994.txt.gz · Last modified: 2018/12/11 06:59 by mk.nayak72